REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lvo_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 G N 1.094 109.884 108.800 -0.016 0.000 2.714 2 G HA2 0.300 4.260 3.960 -0.000 0.000 0.278 2 G HA3 0.300 4.260 3.960 -0.000 0.000 0.278 2 G C -0.117 174.760 174.900 -0.038 0.000 1.288 2 G CA -0.389 44.699 45.100 -0.021 0.000 1.027 2 G HN 0.695 nan 8.290 nan 0.000 0.607 3 L N 0.893 122.077 121.223 -0.064 0.000 2.295 3 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 3 L C 0.930 177.775 176.870 -0.041 0.000 1.079 3 L CA -0.257 54.486 54.840 -0.161 0.000 0.830 3 L CB -0.006 41.815 42.059 -0.396 0.000 1.200 3 L HN 0.651 nan 8.230 nan 0.000 0.438 4 R N 3.045 123.597 120.500 0.086 0.000 2.740 4 R HA 0.562 4.902 4.340 -0.000 0.000 0.282 4 R C -0.783 175.776 176.300 0.431 0.000 0.969 4 R CA -1.159 55.095 56.100 0.256 0.000 0.918 4 R CB 1.276 31.663 30.300 0.146 0.000 1.175 4 R HN 0.263 nan 8.270 nan 0.000 0.464 5 K N 2.722 123.387 120.400 0.441 0.000 2.368 5 K HA 0.217 4.537 4.320 -0.000 0.000 0.282 5 K C -0.635 176.049 176.600 0.140 0.000 1.035 5 K CA 0.407 56.843 56.287 0.249 0.000 0.973 5 K CB 0.647 33.157 32.500 0.016 0.000 0.957 5 K HN 0.652 nan 8.250 nan 0.000 0.474 6 M N 2.102 121.764 119.600 0.104 0.000 2.727 6 M HA 0.642 5.122 4.480 -0.000 0.000 0.300 6 M C -0.803 175.511 176.300 0.023 0.000 1.246 6 M CA -1.310 54.032 55.300 0.070 0.000 0.835 6 M CB 2.339 34.985 32.600 0.078 0.000 1.755 6 M HN 0.617 nan 8.290 nan 0.000 0.473 7 A N 0.646 123.479 122.820 0.022 0.000 2.380 7 A HA 0.683 5.003 4.320 -0.000 0.000 0.315 7 A C -1.115 176.486 177.584 0.028 0.000 1.101 7 A CA -0.716 51.310 52.037 -0.017 0.000 0.771 7 A CB 1.314 20.303 19.000 -0.018 0.000 1.287 7 A HN 0.807 nan 8.150 nan 0.000 0.436 8 Q N 0.712 120.527 119.800 0.026 0.000 2.368 8 Q HA 0.354 4.694 4.340 -0.000 0.000 0.237 8 Q C -2.225 173.879 176.000 0.173 0.000 0.987 8 Q CA -1.528 54.334 55.803 0.097 0.000 0.896 8 Q CB 0.098 28.901 28.738 0.110 0.000 1.241 8 Q HN 0.475 nan 8.270 nan 0.000 0.485 9 P HA -0.090 nan 4.420 nan 0.000 0.266 9 P C -0.205 177.179 177.300 0.141 0.000 1.193 9 P CA 0.307 63.478 63.100 0.118 0.000 0.770 9 P CB 0.569 32.309 31.700 0.067 0.000 0.836 10 S N 0.162 115.912 115.700 0.084 0.000 2.540 10 S HA 0.107 4.577 4.470 -0.000 0.000 0.218 10 S C 1.957 176.503 174.600 -0.091 0.000 0.977 10 S CA 0.290 58.479 58.200 -0.018 0.000 0.918 10 S CB -0.739 62.494 63.200 0.055 0.000 0.806 10 S HN 0.506 nan 8.310 nan 0.000 0.496 11 G N 2.559 111.331 108.800 -0.047 0.000 2.450 11 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 11 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 11 G C 1.268 176.123 174.900 -0.075 0.000 1.130 11 G CA 0.829 45.900 45.100 -0.048 0.000 0.760 11 G HN 0.528 nan 8.290 nan 0.000 0.557 12 L N 0.113 121.270 121.223 -0.111 0.000 2.156 12 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 12 L C 2.841 179.647 176.870 -0.107 0.000 1.095 12 L CA 0.287 55.060 54.840 -0.111 0.000 0.770 12 L CB -0.164 41.815 42.059 -0.134 0.000 0.914 12 L HN 0.122 nan 8.230 nan 0.000 0.439 13 V N -0.745 119.065 119.914 -0.174 0.000 2.446 13 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 13 V C 2.194 178.261 176.094 -0.045 0.000 1.039 13 V CA 1.162 63.398 62.300 -0.107 0.000 1.045 13 V CB -0.387 31.231 31.823 -0.341 0.000 0.681 13 V HN 0.377 nan 8.190 nan 0.000 0.459 14 E N 0.479 120.648 120.200 -0.052 0.000 2.114 14 E HA -0.243 4.106 4.350 -0.000 0.000 0.199 14 E C -0.453 176.152 176.600 0.009 0.000 1.008 14 E CA 2.065 58.462 56.400 -0.005 0.000 0.810 14 E CB -1.121 28.578 29.700 -0.001 0.000 0.739 14 E HN 0.539 nan 8.360 nan 0.000 0.456 15 P HA -0.081 nan 4.420 nan 0.000 0.228 15 P C 0.314 177.616 177.300 0.003 0.000 1.151 15 P CA 0.937 64.032 63.100 -0.009 0.000 0.770 15 P CB 0.138 31.807 31.700 -0.052 0.000 0.786 16 C N -1.803 117.492 119.300 -0.009 0.000 2.791 16 C HA 0.212 4.672 4.460 -0.000 0.000 0.270 16 C C 0.992 176.031 174.990 0.081 0.000 1.257 16 C CA -0.524 58.494 59.018 0.000 0.000 1.699 16 C CB -0.903 26.760 27.740 -0.129 0.000 1.904 16 C HN 0.107 nan 8.230 nan 0.000 0.603 17 I N 3.019 123.635 120.570 0.077 0.000 2.441 17 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 17 I C 0.282 176.449 176.117 0.082 0.000 1.049 17 I CA 0.433 61.780 61.300 0.078 0.000 1.381 17 I CB 0.309 38.353 38.000 0.072 0.000 1.409 17 I HN 0.075 nan 8.210 nan 0.000 0.523 18 V N 4.436 124.377 119.914 0.045 0.000 3.074 18 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 18 V C -0.152 175.911 176.094 -0.051 0.000 1.117 18 V CA -1.266 61.017 62.300 -0.029 0.000 1.014 18 V CB 2.204 33.956 31.823 -0.118 0.000 1.057 18 V HN 0.807 nan 8.190 nan 0.000 0.438 19 R N 1.255 121.701 120.500 -0.091 0.000 2.297 19 R HA 0.731 5.071 4.340 -0.000 0.000 0.308 19 R C -1.528 174.736 176.300 -0.061 0.000 1.029 19 R CA -0.331 55.725 56.100 -0.074 0.000 0.929 19 R CB 1.478 31.728 30.300 -0.083 0.000 1.046 19 R HN 0.753 nan 8.270 nan 0.000 0.461 20 V N 4.235 124.136 119.914 -0.021 0.000 2.483 20 V HA 0.358 4.478 4.120 -0.000 0.000 0.297 20 V C -0.593 175.552 176.094 0.085 0.000 1.027 20 V CA -0.644 61.677 62.300 0.036 0.000 0.855 20 V CB 1.549 33.387 31.823 0.025 0.000 0.995 20 V HN 0.979 nan 8.190 nan 0.000 0.424 21 S N 4.084 119.867 115.700 0.138 0.000 2.568 21 S HA 0.881 5.351 4.470 -0.000 0.000 0.293 21 S C -1.353 173.363 174.600 0.194 0.000 1.089 21 S CA -0.805 57.473 58.200 0.130 0.000 0.945 21 S CB 2.395 65.632 63.200 0.062 0.000 1.077 21 S HN 0.765 nan 8.310 nan 0.000 0.485 22 Y N 0.440 120.727 120.300 -0.023 0.000 2.348 22 Y HA 0.510 5.060 4.550 -0.000 0.000 0.321 22 Y C 0.481 176.314 175.900 -0.111 0.000 1.163 22 Y CA 0.633 58.635 58.100 -0.163 0.000 1.070 22 Y CB 0.960 39.249 38.460 -0.285 0.000 1.250 22 Y HN 1.546 nan 8.280 nan 0.000 0.425 23 G N 4.381 112.947 108.800 -0.390 0.000 2.574 23 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.286 23 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.286 23 G C 0.319 175.175 174.900 -0.073 0.000 1.212 23 G CA 0.501 45.483 45.100 -0.197 0.000 0.979 23 G HN 0.728 nan 8.290 nan 0.000 0.557 24 N N 2.254 120.943 118.700 -0.018 0.000 2.322 24 N HA 0.068 4.807 4.740 -0.000 0.000 0.194 24 N C 0.042 175.572 175.510 0.034 0.000 1.126 24 N CA 0.238 53.290 53.050 0.004 0.000 0.845 24 N CB -0.108 38.383 38.487 0.007 0.000 0.976 24 N HN 0.426 nan 8.380 nan 0.000 0.475 25 N N 0.673 119.408 118.700 0.059 0.000 2.438 25 N HA 0.291 5.031 4.740 -0.000 0.000 0.282 25 N C -0.614 174.940 175.510 0.074 0.000 1.037 25 N CA -0.188 52.913 53.050 0.085 0.000 0.942 25 N CB 2.423 40.990 38.487 0.132 0.000 1.136 25 N HN -0.240 nan 8.380 nan 0.000 0.481 26 V N 3.067 123.010 119.914 0.049 0.000 2.638 26 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 26 V C -0.259 175.832 176.094 -0.005 0.000 1.052 26 V CA -0.789 61.519 62.300 0.014 0.000 0.885 26 V CB 1.410 33.216 31.823 -0.029 0.000 0.999 26 V HN 0.554 nan 8.190 nan 0.000 0.424 27 L N 2.189 123.404 121.223 -0.012 0.000 2.786 27 L HA 0.744 5.084 4.340 -0.000 0.000 0.259 27 L C -0.836 176.017 176.870 -0.027 0.000 1.099 27 L CA -0.840 53.988 54.840 -0.020 0.000 0.995 27 L CB 1.227 43.286 42.059 0.000 0.000 1.580 27 L HN 0.395 nan 8.230 nan 0.000 0.373 28 N N -0.573 118.122 118.700 -0.009 0.000 2.430 28 N HA 0.771 5.511 4.740 -0.000 0.000 0.298 28 N C -0.681 174.827 175.510 -0.004 0.000 1.130 28 N CA 0.012 53.065 53.050 0.005 0.000 0.894 28 N CB 2.137 40.658 38.487 0.057 0.000 1.209 28 N HN 1.013 nan 8.380 nan 0.000 0.503 29 G N -0.239 108.562 108.800 0.002 0.000 2.818 29 G HA2 0.603 4.563 3.960 -0.000 0.000 0.286 29 G HA3 0.603 4.563 3.960 -0.000 0.000 0.286 29 G C -1.714 173.208 174.900 0.037 0.000 1.364 29 G CA -0.368 44.733 45.100 0.002 0.000 0.938 29 G HN 0.369 nan 8.290 nan 0.000 0.490 30 L N 0.023 121.273 121.223 0.045 0.000 2.349 30 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 30 L C -1.735 175.168 176.870 0.054 0.000 0.996 30 L CA -0.885 53.960 54.840 0.008 0.000 0.825 30 L CB 1.673 43.700 42.059 -0.053 0.000 1.243 30 L HN 0.581 nan 8.230 nan 0.000 0.412 31 W N 7.922 129.125 121.300 -0.161 0.000 2.278 31 W HA 0.653 5.313 4.660 -0.000 0.000 0.317 31 W C -1.975 174.449 176.519 -0.158 0.000 1.030 31 W CA -1.303 55.962 57.345 -0.134 0.000 1.334 31 W CB 0.699 30.100 29.460 -0.098 0.000 1.215 31 W HN 0.377 nan 8.180 nan 0.000 0.405 32 L N 7.637 128.833 121.223 -0.045 0.000 2.381 32 L HA 0.715 5.055 4.340 -0.000 0.000 0.274 32 L C 1.081 177.914 176.870 -0.061 0.000 0.988 32 L CA -0.390 54.341 54.840 -0.181 0.000 0.824 32 L CB 1.474 43.422 42.059 -0.186 0.000 1.263 32 L HN 0.755 nan 8.230 nan 0.000 0.410 33 G N 2.757 111.476 108.800 -0.135 0.000 2.596 33 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.295 33 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.295 33 G C 0.317 175.258 174.900 0.069 0.000 1.240 33 G CA 0.501 45.579 45.100 -0.036 0.000 0.985 33 G HN 0.940 nan 8.290 nan 0.000 0.555 34 D N 1.684 122.161 120.400 0.127 0.000 2.395 34 D HA 0.234 4.874 4.640 -0.000 0.000 0.226 34 D C 0.474 176.881 176.300 0.179 0.000 1.146 34 D CA 0.599 54.716 54.000 0.195 0.000 0.830 34 D CB 0.003 40.873 40.800 0.117 0.000 0.958 34 D HN 0.708 nan 8.370 nan 0.000 0.501 35 E N -0.647 119.675 120.200 0.202 0.000 2.312 35 E HA 0.577 4.926 4.350 -0.000 0.000 0.267 35 E C -1.153 175.547 176.600 0.166 0.000 0.894 35 E CA -1.163 55.312 56.400 0.125 0.000 0.773 35 E CB 3.022 32.763 29.700 0.068 0.000 1.241 35 E HN -0.139 nan 8.360 nan 0.000 0.432 36 V N 2.969 122.901 119.914 0.030 0.000 2.588 36 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 36 V C -0.687 175.386 176.094 -0.034 0.000 1.042 36 V CA -0.624 61.673 62.300 -0.004 0.000 0.877 36 V CB 1.397 33.140 31.823 -0.134 0.000 0.996 36 V HN 0.518 nan 8.190 nan 0.000 0.425 37 I N 5.098 125.674 120.570 0.009 0.000 2.493 37 I HA 0.796 4.966 4.170 -0.000 0.000 0.298 37 I C -0.024 176.089 176.117 -0.007 0.000 0.998 37 I CA -0.163 61.147 61.300 0.018 0.000 1.137 37 I CB 1.716 39.800 38.000 0.141 0.000 1.310 37 I HN 0.886 nan 8.210 nan 0.000 0.445 38 C N 3.392 122.652 119.300 -0.066 0.000 3.321 38 C HA 0.658 5.117 4.460 -0.000 0.000 0.329 38 C C -2.988 171.878 174.990 -0.206 0.000 1.394 38 C CA -2.089 56.858 59.018 -0.118 0.000 1.291 38 C CB 1.534 29.212 27.740 -0.104 0.000 1.606 38 C HN 0.426 nan 8.230 nan 0.000 0.463 39 P HA 0.237 nan 4.420 nan 0.000 0.268 39 P C 0.702 177.795 177.300 -0.344 0.000 1.205 39 P CA 0.038 62.801 63.100 -0.562 0.000 0.771 39 P CB 0.481 31.529 31.700 -1.085 0.000 0.858 40 R N 4.142 124.533 120.500 -0.182 0.000 2.189 40 R HA -0.142 4.198 4.340 -0.000 0.000 0.218 40 R C 1.715 178.078 176.300 0.105 0.000 1.074 40 R CA 1.242 57.315 56.100 -0.045 0.000 0.991 40 R CB -1.009 29.157 30.300 -0.223 0.000 0.883 40 R HN 0.620 nan 8.270 nan 0.000 0.457 41 H N 0.036 119.209 119.070 0.171 0.000 2.543 41 H HA -0.016 4.540 4.556 -0.000 0.000 0.286 41 H C 1.736 177.139 175.328 0.124 0.000 1.037 41 H CA 0.885 57.080 56.048 0.246 0.000 1.250 41 H CB -0.153 29.730 29.762 0.202 0.000 1.373 41 H HN 0.158 nan 8.280 nan 0.000 0.580 42 V N 2.684 122.605 119.914 0.011 0.000 2.568 42 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 42 V C 2.336 178.496 176.094 0.110 0.000 1.072 42 V CA 1.725 64.080 62.300 0.092 0.000 1.084 42 V CB -0.604 31.254 31.823 0.058 0.000 0.676 42 V HN 0.650 nan 8.190 nan 0.000 0.469 43 I N -0.978 119.613 120.570 0.035 0.000 3.793 43 I HA 0.432 4.602 4.170 -0.000 0.000 0.315 43 I C 0.908 177.017 176.117 -0.013 0.000 1.275 43 I CA 0.185 61.369 61.300 -0.194 0.000 1.214 43 I CB -0.437 37.334 38.000 -0.382 0.000 1.018 43 I HN 0.179 nan 8.210 nan 0.000 0.439 44 A N 0.979 123.836 122.820 0.061 0.000 2.409 44 A HA 0.388 4.708 4.320 -0.000 0.000 0.262 44 A C 1.394 178.995 177.584 0.029 0.000 1.113 44 A CA -0.068 51.967 52.037 -0.003 0.000 0.790 44 A CB 0.586 19.550 19.000 -0.059 0.000 1.046 44 A HN 0.361 nan 8.150 nan 0.000 0.496 45 S N 0.680 116.382 115.700 0.004 0.000 2.370 45 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 45 S C 0.606 175.208 174.600 0.003 0.000 1.033 45 S CA 1.923 60.132 58.200 0.015 0.000 1.011 45 S CB -0.089 63.110 63.200 -0.002 0.000 0.852 45 S HN 0.880 nan 8.310 nan 0.000 0.457 46 D N 0.247 120.634 120.400 -0.021 0.000 2.358 46 D HA 0.219 4.859 4.640 -0.000 0.000 0.253 46 D C 0.538 176.817 176.300 -0.036 0.000 1.288 46 D CA -0.272 53.716 54.000 -0.020 0.000 0.950 46 D CB 0.973 41.758 40.800 -0.024 0.000 1.197 46 D HN 0.091 nan 8.370 nan 0.000 0.550 47 T N -0.360 114.180 114.554 -0.023 0.000 3.163 47 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 47 T C 1.317 175.985 174.700 -0.054 0.000 1.156 47 T CA 0.605 62.677 62.100 -0.047 0.000 1.072 47 T CB -0.098 68.739 68.868 -0.051 0.000 0.937 47 T HN 0.212 nan 8.240 nan 0.000 0.528 48 T N 0.902 115.434 114.554 -0.036 0.000 3.054 48 T HA 0.254 4.604 4.350 -0.000 0.000 0.259 48 T C 0.786 175.468 174.700 -0.030 0.000 1.092 48 T CA 0.305 62.387 62.100 -0.029 0.000 1.121 48 T CB 0.179 69.037 68.868 -0.017 0.000 0.912 48 T HN 0.369 nan 8.240 nan 0.000 0.489 49 R N 0.041 120.519 120.500 -0.037 0.000 2.919 49 R HA 0.592 4.932 4.340 -0.000 0.000 0.260 49 R C -0.925 175.345 176.300 -0.049 0.000 1.067 49 R CA -0.755 55.324 56.100 -0.035 0.000 1.003 49 R CB 1.104 31.386 30.300 -0.030 0.000 1.192 49 R HN -0.072 nan 8.270 nan 0.000 0.488 50 V N 2.643 122.533 119.914 -0.041 0.000 2.644 50 V HA -0.036 4.084 4.120 -0.000 0.000 0.305 50 V C 0.370 176.409 176.094 -0.093 0.000 1.053 50 V CA 0.822 63.093 62.300 -0.048 0.000 1.186 50 V CB -0.286 31.521 31.823 -0.026 0.000 0.895 50 V HN 0.456 nan 8.190 nan 0.000 0.490 51 I N 4.496 124.973 120.570 -0.155 0.000 2.392 51 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 51 I C 0.434 176.388 176.117 -0.272 0.000 0.985 51 I CA -0.177 60.932 61.300 -0.318 0.000 1.221 51 I CB 1.251 38.820 38.000 -0.719 0.000 1.366 51 I HN 0.557 nan 8.210 nan 0.000 0.467 52 N N 5.390 123.966 118.700 -0.205 0.000 2.678 52 N HA 0.142 4.882 4.740 -0.000 0.000 0.231 52 N C 0.332 175.809 175.510 -0.055 0.000 1.038 52 N CA -0.100 52.907 53.050 -0.070 0.000 0.932 52 N CB 0.438 38.908 38.487 -0.028 0.000 1.176 52 N HN 0.478 nan 8.380 nan 0.000 0.511 53 Y N 1.367 121.690 120.300 0.038 0.000 2.274 53 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 53 Y C 2.276 178.315 175.900 0.231 0.000 1.145 53 Y CA 1.179 59.339 58.100 0.100 0.000 1.203 53 Y CB 0.219 38.632 38.460 -0.077 0.000 0.984 53 Y HN 0.596 nan 8.280 nan 0.000 0.533 54 E N 0.576 120.949 120.200 0.288 0.000 2.051 54 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 54 E C 1.597 178.270 176.600 0.121 0.000 0.991 54 E CA 1.613 58.136 56.400 0.206 0.000 0.799 54 E CB -0.243 29.534 29.700 0.128 0.000 0.748 54 E HN 0.602 nan 8.360 nan 0.000 0.449 55 N N -0.117 118.632 118.700 0.082 0.000 2.120 55 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 55 N C 1.735 177.268 175.510 0.038 0.000 1.024 55 N CA 0.955 54.030 53.050 0.041 0.000 0.852 55 N CB 0.021 38.519 38.487 0.018 0.000 1.003 55 N HN 0.158 nan 8.380 nan 0.000 0.424 56 E N 0.789 121.019 120.200 0.050 0.000 2.118 56 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 56 E C 1.884 178.504 176.600 0.035 0.000 0.992 56 E CA 0.977 57.400 56.400 0.038 0.000 0.804 56 E CB -0.202 29.520 29.700 0.037 0.000 0.741 56 E HN 0.361 nan 8.360 nan 0.000 0.458 57 M N 0.847 120.484 119.600 0.061 0.000 2.099 57 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 57 M C 2.110 178.377 176.300 -0.054 0.000 1.067 57 M CA 1.464 56.722 55.300 -0.069 0.000 1.124 57 M CB -0.326 32.125 32.600 -0.247 0.000 1.353 57 M HN -0.144 nan 8.290 nan 0.000 0.410 58 S N 0.123 115.813 115.700 -0.018 0.000 2.400 58 S HA -0.112 4.357 4.470 -0.000 0.000 0.232 58 S C 1.822 176.421 174.600 -0.002 0.000 1.025 58 S CA 1.514 59.708 58.200 -0.011 0.000 0.993 58 S CB -0.765 62.437 63.200 0.003 0.000 0.808 58 S HN 0.767 nan 8.310 nan 0.000 0.478 59 S N 0.398 116.101 115.700 0.005 0.000 2.593 59 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 59 S C 0.476 175.091 174.600 0.024 0.000 0.966 59 S CA -0.362 57.847 58.200 0.015 0.000 0.914 59 S CB -0.343 62.869 63.200 0.019 0.000 0.776 59 S HN 0.152 nan 8.310 nan 0.000 0.523 60 V N 3.028 122.945 119.914 0.005 0.000 2.617 60 V HA 0.151 4.271 4.120 -0.000 0.000 0.304 60 V C 0.303 176.419 176.094 0.037 0.000 1.040 60 V CA 0.388 62.693 62.300 0.009 0.000 1.149 60 V CB 0.183 31.975 31.823 -0.052 0.000 0.914 60 V HN 0.484 nan 8.190 nan 0.000 0.487 61 R N 5.884 126.412 120.500 0.046 0.000 2.360 61 R HA 0.373 4.713 4.340 -0.000 0.000 0.318 61 R C 0.779 176.992 176.300 -0.145 0.000 0.950 61 R CA -0.675 55.364 56.100 -0.102 0.000 0.837 61 R CB 1.377 31.515 30.300 -0.271 0.000 1.165 61 R HN 0.666 nan 8.270 nan 0.000 0.458 62 L N 2.117 123.349 121.223 0.014 0.000 2.127 62 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 62 L C 1.812 178.778 176.870 0.159 0.000 1.089 62 L CA 1.716 56.680 54.840 0.206 0.000 0.757 62 L CB -0.578 41.600 42.059 0.198 0.000 0.899 62 L HN 0.751 nan 8.230 nan 0.000 0.434 63 H N -2.790 116.360 119.070 0.132 0.000 2.556 63 H HA 0.022 4.578 4.556 -0.000 0.000 0.268 63 H C 1.395 176.734 175.328 0.018 0.000 0.996 63 H CA 0.474 56.569 56.048 0.079 0.000 1.157 63 H CB -0.732 29.048 29.762 0.030 0.000 1.355 63 H HN 0.364 nan 8.280 nan 0.000 0.597 64 N N -0.428 118.021 118.700 -0.419 0.000 2.412 64 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 64 N C -0.730 174.555 175.510 -0.375 0.000 1.101 64 N CA -0.274 52.496 53.050 -0.466 0.000 0.881 64 N CB 0.212 38.207 38.487 -0.820 0.000 0.969 64 N HN 0.153 nan 8.380 nan 0.000 0.459 65 F N 0.667 120.638 119.950 0.034 0.000 2.412 65 F HA 0.162 4.688 4.527 -0.000 0.000 0.348 65 F C 0.758 176.594 175.800 0.061 0.000 1.102 65 F CA -0.332 57.754 58.000 0.143 0.000 1.196 65 F CB 1.342 40.423 39.000 0.134 0.000 1.144 65 F HN -0.231 nan 8.300 nan 0.000 0.541 66 S N 3.470 119.327 115.700 0.262 0.000 2.640 66 S HA 0.651 5.121 4.470 -0.000 0.000 0.320 66 S C -1.210 173.476 174.600 0.144 0.000 1.097 66 S CA -0.574 57.743 58.200 0.196 0.000 1.092 66 S CB 0.594 63.890 63.200 0.159 0.000 0.988 66 S HN 0.356 nan 8.310 nan 0.000 0.470 67 V N 5.227 125.185 119.914 0.072 0.000 2.444 67 V HA 0.756 4.876 4.120 -0.000 0.000 0.294 67 V C -0.351 175.595 176.094 -0.246 0.000 1.022 67 V CA -0.522 61.724 62.300 -0.090 0.000 0.850 67 V CB 1.435 33.156 31.823 -0.170 0.000 0.992 67 V HN 0.970 nan 8.190 nan 0.000 0.426 68 S N 4.033 119.536 115.700 -0.329 0.000 2.541 68 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 68 S C -0.220 174.153 174.600 -0.379 0.000 1.133 68 S CA -0.794 57.082 58.200 -0.539 0.000 0.876 68 S CB 2.983 65.629 63.200 -0.924 0.000 1.105 68 S HN 0.403 nan 8.310 nan 0.000 0.470 69 K N 1.209 121.397 120.400 -0.353 0.000 2.312 69 K HA 0.350 4.670 4.320 -0.000 0.000 0.223 69 K C 0.489 177.005 176.600 -0.140 0.000 1.043 69 K CA 0.533 56.740 56.287 -0.133 0.000 0.981 69 K CB -0.554 31.982 32.500 0.061 0.000 1.142 69 K HN 0.666 nan 8.250 nan 0.000 0.463 70 N N 0.609 119.241 118.700 -0.113 0.000 2.830 70 N HA -0.004 4.736 4.740 -0.000 0.000 0.232 70 N C 1.100 176.526 175.510 -0.141 0.000 1.062 70 N CA 0.560 53.557 53.050 -0.089 0.000 1.204 70 N CB -0.331 38.150 38.487 -0.009 0.000 1.589 70 N HN 0.295 nan 8.380 nan 0.000 0.604 71 N N 1.083 119.758 118.700 -0.042 0.000 2.336 71 N HA 0.032 4.772 4.740 -0.000 0.000 0.189 71 N C -0.182 175.362 175.510 0.055 0.000 1.113 71 N CA 0.123 53.215 53.050 0.070 0.000 0.858 71 N CB 0.371 38.926 38.487 0.114 0.000 0.970 71 N HN -0.049 nan 8.380 nan 0.000 0.471 72 V N 1.985 121.832 119.914 -0.111 0.000 2.408 72 V HA 0.266 4.386 4.120 -0.000 0.000 0.267 72 V C -0.440 175.445 176.094 -0.348 0.000 1.047 72 V CA -0.438 61.815 62.300 -0.079 0.000 0.937 72 V CB -0.398 31.422 31.823 -0.004 0.000 0.999 72 V HN -0.023 nan 8.190 nan 0.000 0.472 73 F N 5.145 125.055 119.950 -0.067 0.000 2.420 73 F HA 0.579 5.106 4.527 -0.000 0.000 0.342 73 F C 0.159 175.878 175.800 -0.136 0.000 1.113 73 F CA -0.615 57.327 58.000 -0.097 0.000 1.059 73 F CB 1.444 40.415 39.000 -0.048 0.000 1.128 73 F HN 0.239 nan 8.300 nan 0.000 0.475 74 L N 3.754 124.915 121.223 -0.103 0.000 2.277 74 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 74 L C 0.595 177.429 176.870 -0.059 0.000 1.028 74 L CA -0.820 53.918 54.840 -0.169 0.000 0.835 74 L CB 1.003 42.781 42.059 -0.469 0.000 1.215 74 L HN 0.747 nan 8.230 nan 0.000 0.425 75 G N 2.795 111.595 108.800 -0.001 0.000 2.340 75 G HA2 0.310 4.270 3.960 -0.000 0.000 0.245 75 G HA3 0.310 4.270 3.960 -0.000 0.000 0.245 75 G C -0.085 174.813 174.900 -0.002 0.000 1.294 75 G CA -0.280 44.838 45.100 0.029 0.000 0.896 75 G HN 0.331 nan 8.290 nan 0.000 0.522 76 V N 4.037 123.962 119.914 0.018 0.000 2.368 76 V HA 0.082 4.202 4.120 -0.000 0.000 0.266 76 V C 1.398 177.500 176.094 0.014 0.000 1.045 76 V CA -0.088 62.192 62.300 -0.032 0.000 0.899 76 V CB 1.146 32.929 31.823 -0.067 0.000 1.006 76 V HN 0.772 nan 8.190 nan 0.000 0.470 77 V N 2.296 122.206 119.914 -0.006 0.000 3.354 77 V HA 0.300 4.420 4.120 -0.000 0.000 0.258 77 V C 0.707 176.803 176.094 0.004 0.000 1.159 77 V CA 0.949 63.257 62.300 0.013 0.000 1.125 77 V CB 0.006 31.836 31.823 0.012 0.000 0.774 77 V HN 0.856 nan 8.190 nan 0.000 0.464 78 S N -0.961 114.723 115.700 -0.027 0.000 2.567 78 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 78 S C -0.908 173.640 174.600 -0.087 0.000 1.152 78 S CA -0.096 58.083 58.200 -0.035 0.000 0.835 78 S CB 1.521 64.702 63.200 -0.031 0.000 1.115 78 S HN 1.719 nan 8.310 nan 0.000 0.459 79 A N 1.577 124.348 122.820 -0.083 0.000 2.455 79 A HA 0.954 5.274 4.320 -0.000 0.000 0.300 79 A C -0.510 176.991 177.584 -0.139 0.000 1.040 79 A CA -0.982 50.975 52.037 -0.132 0.000 0.697 79 A CB 1.355 20.289 19.000 -0.109 0.000 1.265 79 A HN 1.303 nan 8.150 nan 0.000 0.407 80 R N 1.122 121.537 120.500 -0.143 0.000 2.739 80 R HA 0.640 4.980 4.340 -0.000 0.000 0.271 80 R C -1.686 174.562 176.300 -0.087 0.000 1.010 80 R CA -0.798 55.204 56.100 -0.163 0.000 0.897 80 R CB 1.074 31.319 30.300 -0.092 0.000 1.236 80 R HN 0.583 nan 8.270 nan 0.000 0.466 81 Y N 0.674 120.939 120.300 -0.058 0.000 2.320 81 Y HA 0.308 4.857 4.550 -0.000 0.000 0.324 81 Y C 0.321 176.167 175.900 -0.089 0.000 1.190 81 Y CA -0.766 57.284 58.100 -0.083 0.000 1.215 81 Y CB 1.825 40.230 38.460 -0.091 0.000 1.221 81 Y HN 0.462 nan 8.280 nan 0.000 0.486 82 K N 2.498 122.937 120.400 0.065 0.000 2.626 82 K HA 0.429 4.749 4.320 -0.000 0.000 0.223 82 K C 0.275 176.825 176.600 -0.083 0.000 0.992 82 K CA 0.216 56.490 56.287 -0.021 0.000 1.024 82 K CB 0.320 32.791 32.500 -0.048 0.000 1.225 82 K HN 0.931 nan 8.250 nan 0.000 0.498 83 G N 1.229 109.969 108.800 -0.099 0.000 2.591 83 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.298 83 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.298 83 G C 0.617 175.345 174.900 -0.287 0.000 1.195 83 G CA 0.378 45.367 45.100 -0.184 0.000 0.989 83 G HN 0.933 nan 8.290 nan 0.000 0.551 84 V N -0.925 118.794 119.914 -0.325 0.000 3.646 84 V HA 0.374 4.494 4.120 -0.000 0.000 0.277 84 V C 0.586 176.550 176.094 -0.216 0.000 1.274 84 V CA 1.008 63.076 62.300 -0.386 0.000 1.164 84 V CB -0.410 31.127 31.823 -0.476 0.000 0.926 84 V HN 0.524 nan 8.190 nan 0.000 0.442 85 N N 1.197 119.797 118.700 -0.167 0.000 2.456 85 N HA 0.609 5.349 4.740 -0.000 0.000 0.296 85 N C -1.001 174.489 175.510 -0.034 0.000 1.102 85 N CA -0.466 52.528 53.050 -0.093 0.000 0.924 85 N CB 2.281 40.697 38.487 -0.118 0.000 1.186 85 N HN 0.276 nan 8.380 nan 0.000 0.492 86 L N 1.393 122.609 121.223 -0.011 0.000 2.307 86 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 86 L C -1.006 175.841 176.870 -0.039 0.000 1.051 86 L CA -0.513 54.355 54.840 0.046 0.000 0.804 86 L CB 1.255 43.340 42.059 0.043 0.000 1.197 86 L HN 0.248 nan 8.230 nan 0.000 0.431 87 V N 6.573 126.456 119.914 -0.052 0.000 2.378 87 V HA 0.406 4.526 4.120 -0.000 0.000 0.288 87 V C -0.244 175.777 176.094 -0.122 0.000 1.016 87 V CA -0.545 61.712 62.300 -0.071 0.000 0.840 87 V CB 1.351 33.147 31.823 -0.046 0.000 0.994 87 V HN 0.557 nan 8.190 nan 0.000 0.431 88 L N 5.216 126.343 121.223 -0.161 0.000 2.280 88 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 88 L C 0.364 177.153 176.870 -0.136 0.000 1.023 88 L CA -0.551 54.152 54.840 -0.227 0.000 0.819 88 L CB 1.214 43.045 42.059 -0.379 0.000 1.212 88 L HN 0.448 nan 8.230 nan 0.000 0.420 89 K N 3.455 123.794 120.400 -0.101 0.000 2.322 89 K HA 0.452 4.772 4.320 -0.000 0.000 0.283 89 K C -0.385 176.181 176.600 -0.056 0.000 1.042 89 K CA -0.164 56.096 56.287 -0.045 0.000 0.958 89 K CB 1.867 34.350 32.500 -0.028 0.000 0.984 89 K HN 0.471 nan 8.250 nan 0.000 0.473 90 V N -0.534 119.366 119.914 -0.023 0.000 3.126 90 V HA 0.317 4.436 4.120 -0.000 0.000 0.314 90 V C 0.753 176.858 176.094 0.018 0.000 1.138 90 V CA -1.021 61.254 62.300 -0.042 0.000 1.034 90 V CB 1.648 33.391 31.823 -0.134 0.000 1.075 90 V HN 0.862 nan 8.190 nan 0.000 0.442 91 N N -0.279 118.430 118.700 0.014 0.000 2.434 91 N HA 0.112 4.852 4.740 -0.000 0.000 0.196 91 N C 0.050 175.612 175.510 0.088 0.000 1.183 91 N CA -0.326 52.753 53.050 0.047 0.000 0.849 91 N CB 0.267 38.776 38.487 0.037 0.000 0.992 91 N HN 0.809 nan 8.380 nan 0.000 0.460 92 Q N 0.540 120.429 119.800 0.148 0.000 2.345 92 Q HA 0.362 4.702 4.340 -0.000 0.000 0.275 92 Q C -1.418 174.826 176.000 0.406 0.000 1.063 92 Q CA -0.889 55.063 55.803 0.250 0.000 0.819 92 Q CB 3.246 32.165 28.738 0.302 0.000 1.356 92 Q HN -0.040 nan 8.270 nan 0.000 0.418 93 V N 2.453 122.517 119.914 0.249 0.000 2.498 93 V HA 0.110 4.230 4.120 -0.000 0.000 0.279 93 V C 0.172 176.210 176.094 -0.094 0.000 1.048 93 V CA -0.559 61.812 62.300 0.118 0.000 0.967 93 V CB 1.206 33.044 31.823 0.024 0.000 0.988 93 V HN 0.664 nan 8.190 nan 0.000 0.473 94 N N 8.051 126.336 118.700 -0.692 0.000 2.427 94 N HA 0.085 4.825 4.740 -0.000 0.000 0.269 94 N C -1.028 174.096 175.510 -0.642 0.000 1.235 94 N CA -1.631 50.510 53.050 -1.514 0.000 0.934 94 N CB 1.170 38.396 38.487 -2.101 0.000 1.121 94 N HN 0.376 nan 8.380 nan 0.000 0.480 95 P HA -0.056 nan 4.420 nan 0.000 0.230 95 P C -0.349 176.825 177.300 -0.211 0.000 1.158 95 P CA 0.878 63.847 63.100 -0.218 0.000 0.769 95 P CB 0.420 32.050 31.700 -0.116 0.000 0.807 96 N N -0.360 118.168 118.700 -0.286 0.000 2.328 96 N HA 0.059 4.799 4.740 -0.000 0.000 0.247 96 N C -0.205 175.181 175.510 -0.207 0.000 1.165 96 N CA 0.125 53.056 53.050 -0.197 0.000 0.873 96 N CB 0.163 38.558 38.487 -0.154 0.000 1.125 96 N HN 0.007 nan 8.380 nan 0.000 0.513 97 T N 3.888 118.295 114.554 -0.245 0.000 2.793 97 T HA 0.103 4.452 4.350 -0.000 0.000 0.289 97 T C -1.838 172.817 174.700 -0.075 0.000 0.956 97 T CA -0.443 61.543 62.100 -0.189 0.000 1.177 97 T CB 0.800 69.567 68.868 -0.168 0.000 0.897 97 T HN 0.214 nan 8.240 nan 0.000 0.533 98 P HA 0.275 nan 4.420 nan 0.000 0.278 98 P C -0.265 177.100 177.300 0.108 0.000 1.266 98 P CA -0.709 62.393 63.100 0.004 0.000 0.807 98 P CB 0.858 32.547 31.700 -0.019 0.000 1.094 99 E N 1.055 121.269 120.200 0.022 0.000 2.344 99 E HA 0.113 4.463 4.350 -0.000 0.000 0.270 99 E C -0.137 176.444 176.600 -0.031 0.000 1.021 99 E CA -0.110 56.276 56.400 -0.025 0.000 0.887 99 E CB 0.179 29.825 29.700 -0.089 0.000 0.997 99 E HN 0.563 nan 8.360 nan 0.000 0.429 100 H N 1.765 120.702 119.070 -0.222 0.000 2.948 100 H HA 0.541 5.097 4.556 -0.000 0.000 0.315 100 H C -1.148 173.915 175.328 -0.441 0.000 1.360 100 H CA -1.074 54.756 56.048 -0.363 0.000 1.125 100 H CB 0.872 30.462 29.762 -0.287 0.000 1.844 100 H HN 0.408 nan 8.280 nan 0.000 0.529 101 K N -0.005 120.059 120.400 -0.560 0.000 2.399 101 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 101 K C -1.424 174.866 176.600 -0.517 0.000 1.049 101 K CA -0.753 55.227 56.287 -0.511 0.000 0.890 101 K CB 2.306 34.586 32.500 -0.366 0.000 1.430 101 K HN 0.255 nan 8.250 nan 0.000 0.459 102 F N 1.199 121.306 119.950 0.260 0.000 2.551 102 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 102 F C -0.159 175.839 175.800 0.330 0.000 1.089 102 F CA -0.642 57.555 58.000 0.329 0.000 0.915 102 F CB 2.105 41.273 39.000 0.279 0.000 1.186 102 F HN 0.410 nan 8.300 nan 0.000 0.456 103 K N -0.022 120.654 120.400 0.459 0.000 2.578 103 K HA 0.750 5.070 4.320 -0.000 0.000 0.287 103 K C -1.732 174.997 176.600 0.215 0.000 1.010 103 K CA -0.957 55.480 56.287 0.250 0.000 0.889 103 K CB 1.896 34.421 32.500 0.042 0.000 1.514 103 K HN 0.440 nan 8.250 nan 0.000 0.424 104 S N 0.917 116.701 115.700 0.141 0.000 2.549 104 S HA 0.488 4.958 4.470 -0.000 0.000 0.297 104 S C -0.171 174.505 174.600 0.126 0.000 1.115 104 S CA -0.938 57.382 58.200 0.199 0.000 1.059 104 S CB 0.627 63.921 63.200 0.157 0.000 1.046 104 S HN 0.399 nan 8.310 nan 0.000 0.506 105 I N 2.684 123.330 120.570 0.126 0.000 2.440 105 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 105 I C 0.510 176.627 176.117 0.000 0.000 0.995 105 I CA -0.327 60.927 61.300 -0.077 0.000 1.306 105 I CB 0.816 38.585 38.000 -0.384 0.000 1.407 105 I HN 0.557 nan 8.210 nan 0.000 0.501 106 K N 3.229 123.630 120.400 0.001 0.000 2.139 106 K HA 0.675 4.995 4.320 -0.000 0.000 0.243 106 K C -0.150 176.461 176.600 0.019 0.000 0.983 106 K CA -0.790 55.515 56.287 0.029 0.000 0.890 106 K CB 1.250 33.767 32.500 0.029 0.000 1.090 106 K HN 0.694 nan 8.250 nan 0.000 0.445 107 A N 0.442 123.280 122.820 0.031 0.000 2.561 107 A HA 0.306 4.626 4.320 -0.000 0.000 0.234 107 A C 1.214 178.814 177.584 0.027 0.000 1.055 107 A CA 1.145 53.198 52.037 0.027 0.000 0.756 107 A CB -1.018 18.000 19.000 0.030 0.000 0.986 107 A HN 0.934 nan 8.150 nan 0.000 0.505 108 G N 1.323 110.135 108.800 0.021 0.000 2.205 108 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.261 108 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.261 108 G C 0.073 174.990 174.900 0.029 0.000 0.980 108 G CA 0.725 45.839 45.100 0.024 0.000 0.632 108 G HN 0.927 nan 8.290 nan 0.000 0.533 109 E N 0.652 120.874 120.200 0.036 0.000 2.277 109 E HA 0.590 4.940 4.350 -0.000 0.000 0.274 109 E C -0.099 176.555 176.600 0.090 0.000 1.022 109 E CA -0.227 56.202 56.400 0.048 0.000 0.853 109 E CB 1.247 30.966 29.700 0.031 0.000 1.086 109 E HN 0.184 nan 8.360 nan 0.000 0.397 110 S N 1.561 117.301 115.700 0.068 0.000 2.654 110 S HA 0.685 5.155 4.470 -0.000 0.000 0.283 110 S C -0.693 174.008 174.600 0.169 0.000 1.180 110 S CA -0.701 57.522 58.200 0.039 0.000 1.021 110 S CB 0.421 63.587 63.200 -0.057 0.000 1.018 110 S HN 0.477 nan 8.310 nan 0.000 0.532 111 F N -0.877 118.976 119.950 -0.162 0.000 2.831 111 F HA 0.606 5.133 4.527 -0.000 0.000 0.318 111 F C -1.179 174.447 175.800 -0.291 0.000 1.174 111 F CA -1.348 56.529 58.000 -0.205 0.000 0.918 111 F CB 0.946 39.848 39.000 -0.164 0.000 1.364 111 F HN 0.294 nan 8.300 nan 0.000 0.475 112 N N 1.415 119.923 118.700 -0.320 0.000 2.405 112 N HA 0.509 5.249 4.740 -0.000 0.000 0.299 112 N C -1.419 173.805 175.510 -0.477 0.000 1.075 112 N CA -0.374 52.327 53.050 -0.580 0.000 0.884 112 N CB 2.436 40.294 38.487 -1.048 0.000 1.194 112 N HN 0.409 nan 8.380 nan 0.000 0.491 113 I N 2.163 122.424 120.570 -0.515 0.000 2.406 113 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 113 I C -0.328 175.643 176.117 -0.244 0.000 0.999 113 I CA -0.713 60.361 61.300 -0.377 0.000 1.124 113 I CB 1.571 39.082 38.000 -0.814 0.000 1.289 113 I HN 0.308 nan 8.210 nan 0.000 0.441 114 L N 7.133 128.436 121.223 0.134 0.000 2.287 114 L HA 0.601 4.941 4.340 -0.000 0.000 0.280 114 L C 0.325 177.274 176.870 0.133 0.000 1.055 114 L CA -0.260 54.681 54.840 0.169 0.000 0.863 114 L CB 0.702 42.924 42.059 0.273 0.000 1.245 114 L HN 0.662 nan 8.230 nan 0.000 0.432 115 A N 4.572 127.417 122.820 0.041 0.000 2.409 115 A HA 0.549 4.869 4.320 -0.000 0.000 0.267 115 A C -0.251 177.420 177.584 0.145 0.000 1.127 115 A CA -0.251 51.838 52.037 0.086 0.000 0.795 115 A CB -0.131 18.884 19.000 0.025 0.000 1.061 115 A HN 0.788 nan 8.150 nan 0.000 0.502 116 C N 1.151 120.568 119.300 0.195 0.000 2.634 116 C HA 0.649 5.109 4.460 -0.000 0.000 0.313 116 C C -0.764 174.367 174.990 0.236 0.000 1.198 116 C CA -0.558 58.573 59.018 0.188 0.000 1.605 116 C CB 1.142 28.975 27.740 0.156 0.000 2.196 116 C HN 0.815 nan 8.230 nan 0.000 0.486 117 Y N 1.450 121.801 120.300 0.086 0.000 2.326 117 Y HA 0.384 4.934 4.550 -0.000 0.000 0.329 117 Y C 0.633 176.574 175.900 0.068 0.000 0.973 117 Y CA -0.368 57.780 58.100 0.080 0.000 1.162 117 Y CB 0.468 38.967 38.460 0.065 0.000 1.147 117 Y HN 0.943 nan 8.280 nan 0.000 0.456 118 E N 4.380 124.254 120.200 -0.543 0.000 2.269 118 E HA -0.287 4.063 4.350 -0.000 0.000 0.223 118 E C 1.047 177.566 176.600 -0.134 0.000 1.244 118 E CA 1.039 57.213 56.400 -0.376 0.000 0.713 118 E CB -1.265 28.119 29.700 -0.527 0.000 1.178 118 E HN 1.230 nan 8.360 nan 0.000 0.370 119 G N -1.059 107.706 108.800 -0.057 0.000 2.176 119 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.253 119 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.253 119 G C 0.167 175.079 174.900 0.021 0.000 0.979 119 G CA 0.080 45.170 45.100 -0.017 0.000 0.641 119 G HN 0.612 nan 8.290 nan 0.000 0.530 120 C N 2.218 121.551 119.300 0.055 0.000 2.301 120 C HA 0.701 5.161 4.460 -0.000 0.000 0.323 120 C C -2.131 172.924 174.990 0.109 0.000 1.265 120 C CA -2.238 56.829 59.018 0.083 0.000 1.503 120 C CB 0.738 28.540 27.740 0.105 0.000 2.195 120 C HN 0.256 nan 8.230 nan 0.000 0.477 121 P HA 0.191 nan 4.420 nan 0.000 0.264 121 P C 0.403 177.762 177.300 0.098 0.000 1.193 121 P CA 0.790 63.948 63.100 0.097 0.000 0.763 121 P CB 0.781 32.526 31.700 0.076 0.000 0.810 122 G N 1.422 110.285 108.800 0.106 0.000 2.834 122 G HA2 0.218 4.178 3.960 -0.000 0.000 0.198 122 G HA3 0.218 4.178 3.960 -0.000 0.000 0.198 122 G C 0.037 174.981 174.900 0.074 0.000 1.070 122 G CA 0.330 45.484 45.100 0.089 0.000 0.771 122 G HN 0.622 nan 8.290 nan 0.000 0.601 123 S N -1.695 114.057 115.700 0.087 0.000 2.625 123 S HA 0.692 5.162 4.470 -0.000 0.000 0.271 123 S C -1.865 172.794 174.600 0.100 0.000 1.161 123 S CA -0.590 57.668 58.200 0.097 0.000 0.820 123 S CB 2.199 65.463 63.200 0.107 0.000 1.137 123 S HN 0.905 nan 8.310 nan 0.000 0.470 124 V N 2.288 122.270 119.914 0.115 0.000 2.808 124 V HA 0.908 5.028 4.120 -0.000 0.000 0.308 124 V C -2.132 174.021 176.094 0.098 0.000 1.099 124 V CA -0.503 61.821 62.300 0.040 0.000 0.920 124 V CB 1.558 33.435 31.823 0.091 0.000 1.014 124 V HN 1.408 nan 8.190 nan 0.000 0.425 125 Y N 3.049 123.306 120.300 -0.072 0.000 2.677 125 Y HA 0.869 5.419 4.550 -0.000 0.000 0.334 125 Y C -0.116 175.672 175.900 -0.187 0.000 1.196 125 Y CA -0.669 57.362 58.100 -0.115 0.000 1.059 125 Y CB 0.999 39.376 38.460 -0.138 0.000 1.315 125 Y HN 0.869 nan 8.280 nan 0.000 0.455 126 G N 0.645 109.435 108.800 -0.016 0.000 2.420 126 G HA2 0.597 4.557 3.960 -0.000 0.000 0.284 126 G HA3 0.597 4.557 3.960 -0.000 0.000 0.284 126 G C -0.777 174.007 174.900 -0.194 0.000 1.177 126 G CA -0.218 44.777 45.100 -0.174 0.000 0.841 126 G HN 1.431 nan 8.290 nan 0.000 0.527 127 V N -0.718 118.946 119.914 -0.416 0.000 3.182 127 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 127 V C -0.737 175.087 176.094 -0.449 0.000 1.240 127 V CA -1.470 60.569 62.300 -0.434 0.000 1.063 127 V CB 2.152 33.600 31.823 -0.624 0.000 1.076 127 V HN 0.755 nan 8.190 nan 0.000 0.446 128 N N 1.054 119.561 118.700 -0.322 0.000 2.310 128 N HA 0.439 5.179 4.740 -0.000 0.000 0.292 128 N C -1.326 174.132 175.510 -0.088 0.000 1.049 128 N CA -0.562 52.377 53.050 -0.185 0.000 0.849 128 N CB 2.210 40.592 38.487 -0.175 0.000 1.532 128 N HN 0.934 nan 8.380 nan 0.000 0.479 129 M N 3.200 122.819 119.600 0.031 0.000 2.188 129 M HA 0.262 4.742 4.480 -0.000 0.000 0.354 129 M C -0.203 176.105 176.300 0.013 0.000 1.342 129 M CA 0.231 55.564 55.300 0.055 0.000 1.117 129 M CB 0.122 32.759 32.600 0.061 0.000 1.670 129 M HN 0.392 nan 8.290 nan 0.000 0.466 130 R N 1.873 122.382 120.500 0.015 0.000 2.577 130 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 130 R C 1.474 177.790 176.300 0.027 0.000 1.084 130 R CA 0.316 56.419 56.100 0.005 0.000 1.163 130 R CB 0.427 30.730 30.300 0.004 0.000 1.100 130 R HN 0.947 nan 8.270 nan 0.000 0.547 131 S N 0.710 116.416 115.700 0.011 0.000 2.387 131 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 131 S C 1.145 175.772 174.600 0.044 0.000 1.035 131 S CA 1.011 59.222 58.200 0.019 0.000 1.014 131 S CB -0.055 63.143 63.200 -0.004 0.000 0.836 131 S HN 0.516 nan 8.310 nan 0.000 0.466 132 Q N 1.128 120.969 119.800 0.068 0.000 2.373 132 Q HA 0.282 4.622 4.340 -0.000 0.000 0.206 132 Q C 1.225 177.351 176.000 0.209 0.000 0.942 132 Q CA 0.580 56.453 55.803 0.117 0.000 0.953 132 Q CB -0.453 28.381 28.738 0.160 0.000 1.022 132 Q HN 0.851 nan 8.270 nan 0.000 0.502 133 G N 1.747 110.653 108.800 0.177 0.000 2.182 133 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.248 133 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.248 133 G C 0.203 175.295 174.900 0.320 0.000 1.042 133 G CA 0.650 45.898 45.100 0.247 0.000 0.775 133 G HN 0.457 nan 8.290 nan 0.000 0.501 134 T N -2.136 112.546 114.554 0.215 0.000 2.916 134 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 134 T C 0.061 174.838 174.700 0.129 0.000 1.064 134 T CA -0.470 61.737 62.100 0.179 0.000 1.011 134 T CB 2.833 71.749 68.868 0.081 0.000 1.152 134 T HN 1.417 nan 8.240 nan 0.000 0.510 135 I N -1.874 118.789 120.570 0.154 0.000 2.892 135 I HA 0.710 4.880 4.170 -0.000 0.000 0.306 135 I C -0.910 175.298 176.117 0.152 0.000 1.078 135 I CA -1.347 60.011 61.300 0.098 0.000 1.032 135 I CB 2.301 40.313 38.000 0.021 0.000 1.229 135 I HN 0.290 nan 8.210 nan 0.000 0.435 136 K N 3.807 124.260 120.400 0.088 0.000 2.356 136 K HA 0.471 4.791 4.320 -0.000 0.000 0.243 136 K C -0.016 176.676 176.600 0.153 0.000 1.072 136 K CA -0.194 56.156 56.287 0.106 0.000 1.014 136 K CB 1.259 33.760 32.500 0.003 0.000 1.523 136 K HN 1.004 nan 8.250 nan 0.000 0.455 137 G N 0.196 109.237 108.800 0.403 0.000 3.271 137 G HA2 0.290 4.250 3.960 -0.000 0.000 0.174 137 G HA3 0.290 4.250 3.960 -0.000 0.000 0.174 137 G C -0.778 174.119 174.900 -0.005 0.000 1.385 137 G CA -0.270 44.943 45.100 0.187 0.000 0.979 137 G HN 0.309 nan 8.290 nan 0.000 0.610 138 S N -0.850 114.625 115.700 -0.377 0.000 2.545 138 S HA 0.619 5.089 4.470 -0.000 0.000 0.259 138 S C -1.944 172.268 174.600 -0.646 0.000 1.092 138 S CA -0.698 57.290 58.200 -0.355 0.000 1.054 138 S CB -0.130 62.795 63.200 -0.458 0.000 1.146 138 S HN 0.331 nan 8.310 nan 0.000 0.447 139 F N 4.591 124.383 119.950 -0.263 0.000 2.578 139 F HA 0.695 5.222 4.527 -0.000 0.000 0.311 139 F C 0.199 175.992 175.800 -0.012 0.000 1.094 139 F CA -0.896 56.971 58.000 -0.222 0.000 0.923 139 F CB 1.851 40.511 39.000 -0.568 0.000 1.230 139 F HN 0.606 nan 8.300 nan 0.000 0.450 140 I N -0.211 120.488 120.570 0.216 0.000 3.206 140 I HA 0.925 5.095 4.170 -0.000 0.000 0.313 140 I C -0.385 175.878 176.117 0.243 0.000 1.103 140 I CA -1.543 59.873 61.300 0.193 0.000 0.985 140 I CB 1.629 39.697 38.000 0.113 0.000 1.240 140 I HN 0.637 nan 8.210 nan 0.000 0.464 141 A N 1.473 124.417 122.820 0.208 0.000 2.567 141 A HA 0.413 4.733 4.320 -0.000 0.000 0.240 141 A C 1.235 178.995 177.584 0.292 0.000 1.053 141 A CA 0.988 53.153 52.037 0.214 0.000 0.755 141 A CB -1.032 18.067 19.000 0.166 0.000 0.978 141 A HN 2.002 nan 8.150 nan 0.000 0.507 142 G N 1.304 110.250 108.800 0.243 0.000 2.213 142 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 142 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 142 G C 0.965 175.988 174.900 0.206 0.000 0.991 142 G CA 1.016 46.226 45.100 0.183 0.000 0.629 142 G HN 2.039 nan 8.290 nan 0.000 0.517 143 T N -1.303 113.441 114.554 0.316 0.000 3.129 143 T HA 0.368 4.718 4.350 -0.000 0.000 0.251 143 T C 1.298 176.225 174.700 0.379 0.000 1.117 143 T CA 0.604 62.918 62.100 0.357 0.000 1.034 143 T CB -0.420 68.701 68.868 0.421 0.000 0.968 143 T HN 0.660 nan 8.240 nan 0.000 0.526 144 C N 1.793 121.273 119.300 0.300 0.000 2.665 144 C HA 0.539 4.999 4.460 -0.000 0.000 0.416 144 C C 2.186 177.232 174.990 0.093 0.000 1.305 144 C CA 0.691 59.830 59.018 0.201 0.000 1.903 144 C CB -0.645 27.187 27.740 0.153 0.000 2.704 144 C HN 0.957 nan 8.230 nan 0.000 0.629 145 G N 2.410 111.204 108.800 -0.009 0.000 2.225 145 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 145 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 145 G C 0.327 175.321 174.900 0.158 0.000 0.988 145 G CA 0.288 45.386 45.100 -0.003 0.000 0.625 145 G HN 0.812 nan 8.290 nan 0.000 0.527 146 S N -0.322 115.551 115.700 0.289 0.000 2.559 146 S HA 0.385 4.855 4.470 -0.000 0.000 0.282 146 S C 0.592 175.464 174.600 0.452 0.000 1.336 146 S CA 0.391 58.822 58.200 0.385 0.000 1.037 146 S CB 1.622 65.143 63.200 0.536 0.000 0.853 146 S HN 0.857 nan 8.310 nan 0.000 0.523 147 V N 1.747 121.941 119.914 0.466 0.000 2.513 147 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 147 V C 0.704 177.209 176.094 0.686 0.000 1.035 147 V CA -0.653 62.004 62.300 0.594 0.000 0.889 147 V CB 1.678 33.806 31.823 0.508 0.000 0.988 147 V HN 0.948 nan 8.190 nan 0.000 0.440 148 G N 3.281 112.570 108.800 0.815 0.000 2.415 148 G HA2 0.726 4.686 3.960 -0.000 0.000 0.327 148 G HA3 0.726 4.686 3.960 -0.000 0.000 0.327 148 G C -1.360 173.950 174.900 0.683 0.000 1.182 148 G CA -0.412 45.124 45.100 0.727 0.000 0.924 148 G HN 0.857 nan 8.290 nan 0.000 0.470 149 Y N -0.513 120.022 120.300 0.393 0.000 2.625 149 Y HA 0.763 5.313 4.550 -0.000 0.000 0.338 149 Y C -0.809 175.184 175.900 0.154 0.000 1.123 149 Y CA -1.780 56.435 58.100 0.191 0.000 1.046 149 Y CB 1.694 40.165 38.460 0.019 0.000 1.299 149 Y HN 0.809 nan 8.280 nan 0.000 0.464 150 V N 0.324 120.328 119.914 0.149 0.000 2.841 150 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 150 V C -1.505 174.706 176.094 0.195 0.000 1.090 150 V CA -1.129 61.231 62.300 0.100 0.000 0.930 150 V CB 1.673 33.540 31.823 0.072 0.000 1.014 150 V HN 0.838 nan 8.190 nan 0.000 0.425 151 L N 3.022 124.339 121.223 0.156 0.000 2.296 151 L HA 0.677 5.017 4.340 -0.000 0.000 0.286 151 L C 0.014 176.962 176.870 0.131 0.000 1.023 151 L CA 0.050 54.970 54.840 0.133 0.000 0.812 151 L CB 1.615 43.732 42.059 0.097 0.000 1.223 151 L HN 0.801 nan 8.230 nan 0.000 0.421 152 E N 2.963 123.264 120.200 0.168 0.000 2.279 152 E HA 0.221 4.571 4.350 -0.000 0.000 0.252 152 E C -0.593 176.068 176.600 0.102 0.000 0.894 152 E CA -0.528 55.958 56.400 0.144 0.000 0.785 152 E CB 0.932 30.750 29.700 0.198 0.000 1.237 152 E HN 0.680 nan 8.360 nan 0.000 0.418 153 N N 2.439 121.174 118.700 0.059 0.000 2.725 153 N HA -0.286 4.454 4.740 -0.000 0.000 0.251 153 N C 0.552 176.068 175.510 0.011 0.000 1.031 153 N CA 1.258 54.328 53.050 0.033 0.000 0.720 153 N CB -1.702 36.805 38.487 0.033 0.000 0.930 153 N HN 0.837 nan 8.380 nan 0.000 0.543 154 G N -2.474 106.327 108.800 0.001 0.000 2.217 154 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 154 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 154 G C -0.091 174.765 174.900 -0.073 0.000 0.990 154 G CA 0.310 45.393 45.100 -0.030 0.000 0.627 154 G HN 0.529 nan 8.290 nan 0.000 0.522 155 I N 1.351 121.869 120.570 -0.086 0.000 2.315 155 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 155 I C 0.177 176.131 176.117 -0.272 0.000 1.006 155 I CA -1.385 59.775 61.300 -0.235 0.000 1.265 155 I CB 1.157 38.961 38.000 -0.327 0.000 1.387 155 I HN 0.147 nan 8.210 nan 0.000 0.475 156 L N 9.022 130.035 121.223 -0.351 0.000 2.260 156 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 156 L C -1.288 175.265 176.870 -0.528 0.000 1.057 156 L CA 0.022 54.659 54.840 -0.339 0.000 0.811 156 L CB 0.242 42.083 42.059 -0.364 0.000 1.184 156 L HN 0.266 nan 8.230 nan 0.000 0.429 157 Y N 4.916 125.051 120.300 -0.274 0.000 2.352 157 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 157 Y C -0.411 175.300 175.900 -0.315 0.000 0.992 157 Y CA -0.348 57.599 58.100 -0.254 0.000 1.100 157 Y CB 1.199 39.614 38.460 -0.075 0.000 1.192 157 Y HN 0.431 nan 8.280 nan 0.000 0.458 158 F N 2.533 122.531 119.950 0.080 0.000 2.410 158 F HA 0.348 4.875 4.527 -0.000 0.000 0.348 158 F C 0.944 177.023 175.800 0.466 0.000 1.106 158 F CA -0.253 57.833 58.000 0.143 0.000 1.163 158 F CB 1.107 39.908 39.000 -0.331 0.000 1.129 158 F HN 0.396 nan 8.300 nan 0.000 0.516 159 V N 0.793 121.147 119.914 0.734 0.000 3.380 159 V HA 0.366 4.486 4.120 -0.000 0.000 0.277 159 V C -0.957 175.479 176.094 0.571 0.000 1.590 159 V CA -0.301 62.334 62.300 0.559 0.000 1.019 159 V CB -0.316 31.591 31.823 0.140 0.000 0.828 159 V HN 0.676 nan 8.190 nan 0.000 0.427 160 Y N 0.689 121.292 120.300 0.504 0.000 2.552 160 Y HA 0.763 5.313 4.550 -0.000 0.000 0.337 160 Y C -1.110 174.978 175.900 0.313 0.000 1.094 160 Y CA -1.043 57.259 58.100 0.336 0.000 1.028 160 Y CB 2.296 40.941 38.460 0.308 0.000 1.321 160 Y HN 0.230 nan 8.280 nan 0.000 0.456 161 M N 5.373 124.794 119.600 -0.299 0.000 2.267 161 M HA 0.339 4.819 4.480 -0.000 0.000 0.289 161 M C -2.135 173.904 176.300 -0.434 0.000 1.043 161 M CA -0.661 54.513 55.300 -0.209 0.000 0.928 161 M CB 1.130 33.512 32.600 -0.362 0.000 1.613 161 M HN 0.926 nan 8.290 nan 0.000 0.450 162 H N 3.288 122.211 119.070 -0.245 0.000 2.722 162 H HA 0.302 4.858 4.556 -0.000 0.000 0.328 162 H C -0.128 175.055 175.328 -0.242 0.000 1.067 162 H CA 0.951 56.843 56.048 -0.259 0.000 1.447 162 H CB 0.639 30.288 29.762 -0.189 0.000 1.469 162 H HN 0.713 nan 8.280 nan 0.000 0.544 163 H N 3.945 122.507 119.070 -0.847 0.000 2.426 163 H HA 0.172 4.728 4.556 -0.000 0.000 0.286 163 H C -0.235 174.865 175.328 -0.381 0.000 0.990 163 H CA 0.894 56.690 56.048 -0.420 0.000 1.237 163 H CB 0.806 30.435 29.762 -0.222 0.000 1.466 163 H HN 0.475 nan 8.280 nan 0.000 0.525 164 L N -1.541 119.441 121.223 -0.402 0.000 2.999 164 L HA 0.462 4.802 4.340 -0.000 0.000 0.274 164 L C -1.039 175.847 176.870 0.027 0.000 1.044 164 L CA -1.038 53.726 54.840 -0.128 0.000 0.943 164 L CB 2.524 44.544 42.059 -0.065 0.000 1.522 164 L HN -0.130 nan 8.230 nan 0.000 0.400 165 E N 0.718 120.985 120.200 0.112 0.000 2.176 165 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 165 E C -1.050 175.544 176.600 -0.009 0.000 0.893 165 E CA -0.798 55.688 56.400 0.144 0.000 0.761 165 E CB 1.476 31.325 29.700 0.247 0.000 1.133 165 E HN 0.681 nan 8.360 nan 0.000 0.409 166 L N 2.625 123.790 121.223 -0.097 0.000 2.474 166 L HA 0.143 4.483 4.340 -0.000 0.000 0.259 166 L C 1.799 178.621 176.870 -0.081 0.000 1.232 166 L CA 0.376 55.136 54.840 -0.133 0.000 0.821 166 L CB 0.316 42.242 42.059 -0.222 0.000 1.108 166 L HN 0.876 nan 8.230 nan 0.000 0.495 167 G N 0.382 109.143 108.800 -0.064 0.000 2.432 167 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 167 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 167 G C 1.072 175.944 174.900 -0.047 0.000 1.135 167 G CA 0.726 45.802 45.100 -0.040 0.000 0.767 167 G HN 0.821 nan 8.290 nan 0.000 0.550 168 N N 0.360 119.021 118.700 -0.065 0.000 2.449 168 N HA 0.199 4.939 4.740 -0.000 0.000 0.191 168 N C 1.526 176.982 175.510 -0.089 0.000 1.161 168 N CA 0.966 53.977 53.050 -0.065 0.000 0.863 168 N CB -0.151 38.301 38.487 -0.060 0.000 0.980 168 N HN 0.505 nan 8.380 nan 0.000 0.458 169 G N -1.115 107.617 108.800 -0.113 0.000 2.241 169 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 169 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 169 G C 0.089 174.770 174.900 -0.366 0.000 0.998 169 G CA 0.292 45.288 45.100 -0.174 0.000 0.621 169 G HN 0.473 nan 8.290 nan 0.000 0.519 170 S N 0.412 115.946 115.700 -0.277 0.000 2.584 170 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 170 S C 0.085 174.501 174.600 -0.307 0.000 1.346 170 S CA -0.025 58.002 58.200 -0.288 0.000 1.018 170 S CB 0.387 63.495 63.200 -0.152 0.000 0.899 170 S HN 0.534 nan 8.310 nan 0.000 0.542 171 H N -0.488 118.642 119.070 0.100 0.000 2.457 171 H HA 0.601 5.157 4.556 -0.000 0.000 0.335 171 H C -0.773 174.665 175.328 0.183 0.000 1.115 171 H CA -0.782 55.377 56.048 0.184 0.000 1.219 171 H CB 1.131 31.062 29.762 0.282 0.000 1.471 171 H HN 0.210 nan 8.280 nan 0.000 0.491 172 V N 2.458 122.529 119.914 0.263 0.000 2.604 172 V HA 0.711 4.831 4.120 -0.000 0.000 0.305 172 V C 0.365 176.508 176.094 0.082 0.000 1.043 172 V CA -0.396 62.003 62.300 0.166 0.000 0.888 172 V CB 1.732 33.536 31.823 -0.032 0.000 0.995 172 V HN 1.006 nan 8.190 nan 0.000 0.429 173 G N 2.442 111.312 108.800 0.117 0.000 2.827 173 G HA2 0.786 4.746 3.960 -0.000 0.000 0.296 173 G HA3 0.786 4.746 3.960 -0.000 0.000 0.296 173 G C -0.818 173.948 174.900 -0.223 0.000 1.362 173 G CA -0.030 44.861 45.100 -0.348 0.000 0.809 173 G HN 0.912 nan 8.290 nan 0.000 0.522 174 S N -0.835 114.629 115.700 -0.393 0.000 2.677 174 S HA 0.713 5.183 4.470 -0.000 0.000 0.304 174 S C -0.197 174.121 174.600 -0.470 0.000 1.108 174 S CA -0.718 57.205 58.200 -0.462 0.000 0.944 174 S CB 1.895 64.780 63.200 -0.525 0.000 1.127 174 S HN 1.026 nan 8.310 nan 0.000 0.511 175 N N -0.434 117.900 118.700 -0.610 0.000 2.476 175 N HA 0.357 5.097 4.740 -0.000 0.000 0.287 175 N C -0.368 174.882 175.510 -0.434 0.000 1.262 175 N CA -1.080 51.750 53.050 -0.366 0.000 0.980 175 N CB -0.610 37.694 38.487 -0.305 0.000 1.163 175 N HN 0.555 nan 8.380 nan 0.000 0.592 176 F N -0.921 119.021 119.950 -0.013 0.000 2.773 176 F HA 0.219 4.746 4.527 -0.000 0.000 0.304 176 F C 1.557 177.226 175.800 -0.217 0.000 1.129 176 F CA 0.096 58.022 58.000 -0.122 0.000 1.378 176 F CB 0.039 38.931 39.000 -0.180 0.000 1.095 176 F HN 0.417 nan 8.300 nan 0.000 0.565 177 E N -0.318 119.818 120.200 -0.107 0.000 2.474 177 E HA 0.142 4.491 4.350 -0.000 0.000 0.194 177 E C 1.968 178.471 176.600 -0.160 0.000 1.041 177 E CA 0.737 57.068 56.400 -0.114 0.000 0.874 177 E CB 0.108 29.755 29.700 -0.089 0.000 0.914 177 E HN 0.356 nan 8.360 nan 0.000 0.498 178 G N 2.387 111.049 108.800 -0.230 0.000 2.141 178 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.231 178 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.231 178 G C 0.107 174.831 174.900 -0.292 0.000 0.984 178 G CA 0.376 45.322 45.100 -0.258 0.000 0.660 178 G HN 0.312 nan 8.290 nan 0.000 0.525 179 E N -0.021 119.996 120.200 -0.306 0.000 2.289 179 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 179 E C 0.600 176.953 176.600 -0.411 0.000 1.032 179 E CA -0.844 55.368 56.400 -0.314 0.000 0.854 179 E CB 0.374 29.908 29.700 -0.276 0.000 1.046 179 E HN 0.233 nan 8.360 nan 0.000 0.409 180 M N 4.787 124.178 119.600 -0.348 0.000 2.200 180 M HA 0.163 4.643 4.480 -0.000 0.000 0.355 180 M C -1.337 174.850 176.300 -0.188 0.000 1.283 180 M CA 0.053 55.166 55.300 -0.311 0.000 1.124 180 M CB 0.318 32.773 32.600 -0.242 0.000 1.625 180 M HN 0.432 nan 8.290 nan 0.000 0.463 181 Y N 3.631 123.905 120.300 -0.043 0.000 2.610 181 Y HA 0.286 4.836 4.550 -0.000 0.000 0.332 181 Y C 1.551 177.495 175.900 0.074 0.000 1.201 181 Y CA 1.132 59.257 58.100 0.042 0.000 1.465 181 Y CB 0.492 39.041 38.460 0.149 0.000 1.283 181 Y HN 0.965 nan 8.280 nan 0.000 0.563 182 G N 1.457 110.345 108.800 0.148 0.000 2.184 182 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 182 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 182 G C 1.069 175.676 174.900 -0.487 0.000 0.975 182 G CA 0.429 45.447 45.100 -0.138 0.000 0.642 182 G HN 1.828 nan 8.290 nan 0.000 0.536 183 G N -1.695 106.942 108.800 -0.271 0.000 2.189 183 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 183 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 183 G C 0.503 175.228 174.900 -0.292 0.000 0.975 183 G CA 0.886 45.817 45.100 -0.282 0.000 0.644 183 G HN 1.419 nan 8.290 nan 0.000 0.537 184 Y N 1.029 121.297 120.300 -0.053 0.000 2.550 184 Y HA 0.378 4.928 4.550 -0.000 0.000 0.343 184 Y C 1.248 177.093 175.900 -0.091 0.000 1.245 184 Y CA -0.030 58.037 58.100 -0.054 0.000 1.462 184 Y CB 0.507 38.947 38.460 -0.033 0.000 1.340 184 Y HN 0.127 nan 8.280 nan 0.000 0.604 185 E N 2.089 122.340 120.200 0.085 0.000 2.313 185 E HA 0.028 4.378 4.350 -0.000 0.000 0.272 185 E C -0.754 175.856 176.600 0.017 0.000 1.038 185 E CA -0.555 55.852 56.400 0.011 0.000 0.863 185 E CB 0.836 30.551 29.700 0.025 0.000 1.060 185 E HN 0.537 nan 8.360 nan 0.000 0.402 186 D N 3.119 123.508 120.400 -0.018 0.000 2.713 186 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 186 D C -0.133 176.258 176.300 0.152 0.000 1.136 186 D CA -0.166 53.866 54.000 0.053 0.000 1.010 186 D CB 0.282 41.112 40.800 0.049 0.000 1.084 186 D HN 0.073 nan 8.370 nan 0.000 0.495 187 Q N 0.697 120.547 119.800 0.084 0.000 2.501 187 Q HA 0.416 4.756 4.340 -0.000 0.000 0.288 187 Q C -2.758 173.250 176.000 0.014 0.000 1.051 187 Q CA -1.702 54.141 55.803 0.066 0.000 0.788 187 Q CB 2.408 31.184 28.738 0.063 0.000 1.469 187 Q HN 0.194 nan 8.270 nan 0.000 0.416 188 P HA 0.148 nan 4.420 nan 0.000 0.274 188 P C -0.858 176.440 177.300 -0.004 0.000 1.504 188 P CA 0.086 63.175 63.100 -0.018 0.000 1.011 188 P CB 0.360 32.043 31.700 -0.028 0.000 1.366 189 S N 2.021 117.723 115.700 0.003 0.000 2.685 189 S HA 0.526 4.996 4.470 -0.000 0.000 0.282 189 S C 0.404 175.010 174.600 0.010 0.000 1.159 189 S CA -0.858 57.348 58.200 0.010 0.000 0.833 189 S CB 1.343 64.555 63.200 0.021 0.000 1.151 189 S HN 0.096 nan 8.310 nan 0.000 0.485 190 M N 1.704 121.312 119.600 0.013 0.000 2.608 190 M HA 0.153 4.633 4.480 -0.000 0.000 0.224 190 M C 0.599 176.914 176.300 0.025 0.000 1.204 190 M CA -0.171 55.136 55.300 0.012 0.000 0.984 190 M CB -0.268 32.338 32.600 0.009 0.000 1.691 190 M HN 0.695 nan 8.290 nan 0.000 0.469 191 Q N 0.685 120.512 119.800 0.045 0.000 2.333 191 Q HA 0.139 4.479 4.340 -0.000 0.000 0.299 191 Q C -0.846 175.200 176.000 0.076 0.000 1.067 191 Q CA 0.507 56.363 55.803 0.088 0.000 0.943 191 Q CB 0.549 29.390 28.738 0.171 0.000 1.233 191 Q HN 0.392 nan 8.270 nan 0.000 0.401 192 L N 1.769 123.052 121.223 0.099 0.000 2.344 192 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 192 L C 1.456 178.419 176.870 0.155 0.000 1.035 192 L CA -0.532 54.354 54.840 0.077 0.000 0.807 192 L CB 1.314 43.404 42.059 0.052 0.000 1.237 192 L HN 0.872 nan 8.230 nan 0.000 0.442 193 E N 1.529 121.785 120.200 0.094 0.000 2.046 193 E HA 0.113 4.463 4.350 -0.000 0.000 0.190 193 E C 0.697 177.389 176.600 0.153 0.000 0.982 193 E CA 0.853 57.349 56.400 0.161 0.000 0.800 193 E CB 0.230 29.952 29.700 0.037 0.000 0.756 193 E HN 0.840 nan 8.360 nan 0.000 0.449 194 G N -0.202 108.642 108.800 0.074 0.000 2.592 194 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.684 194 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.684 194 G C -0.317 174.596 174.900 0.022 0.000 1.291 194 G CA -0.378 44.749 45.100 0.045 0.000 0.891 194 G HN 0.290 nan 8.290 nan 0.000 0.544 195 T N -0.173 114.384 114.554 0.005 0.000 2.851 195 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 195 T C 0.432 175.120 174.700 -0.021 0.000 0.977 195 T CA -0.443 61.648 62.100 -0.014 0.000 1.126 195 T CB 1.311 70.165 68.868 -0.024 0.000 0.916 195 T HN 0.680 nan 8.240 nan 0.000 0.529 196 N N 1.948 120.626 118.700 -0.037 0.000 2.518 196 N HA 0.318 5.058 4.740 -0.000 0.000 0.283 196 N C -1.066 174.388 175.510 -0.094 0.000 1.119 196 N CA -0.414 52.605 53.050 -0.052 0.000 0.983 196 N CB 1.340 39.793 38.487 -0.056 0.000 1.139 196 N HN 0.397 nan 8.380 nan 0.000 0.465 197 V N 4.914 124.770 119.914 -0.096 0.000 2.347 197 V HA 0.259 4.379 4.120 -0.000 0.000 0.280 197 V C 0.621 176.594 176.094 -0.201 0.000 1.021 197 V CA -0.711 61.507 62.300 -0.137 0.000 0.847 197 V CB 1.357 33.139 31.823 -0.069 0.000 0.990 197 V HN 0.649 nan 8.190 nan 0.000 0.444 198 M N 3.071 122.418 119.600 -0.422 0.000 2.248 198 M HA 0.082 4.562 4.480 -0.000 0.000 0.345 198 M C 0.758 176.895 176.300 -0.273 0.000 1.243 198 M CA 0.654 55.632 55.300 -0.537 0.000 1.090 198 M CB 0.700 32.533 32.600 -1.279 0.000 1.683 198 M HN 0.677 nan 8.290 nan 0.000 0.450 199 S N 2.077 117.717 115.700 -0.101 0.000 2.405 199 S HA 0.125 4.595 4.470 -0.000 0.000 0.291 199 S C 1.133 175.855 174.600 0.202 0.000 1.137 199 S CA -0.525 57.713 58.200 0.064 0.000 1.061 199 S CB 0.342 63.575 63.200 0.056 0.000 1.001 199 S HN 0.679 nan 8.310 nan 0.000 0.507 200 S N 4.569 120.488 115.700 0.365 0.000 2.370 200 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 200 S C 1.347 176.124 174.600 0.296 0.000 1.033 200 S CA 1.613 60.094 58.200 0.467 0.000 1.011 200 S CB -0.508 63.032 63.200 0.567 0.000 0.852 200 S HN 0.835 nan 8.310 nan 0.000 0.457 201 D N 1.646 122.226 120.400 0.301 0.000 2.127 201 D HA -0.117 4.522 4.640 -0.000 0.000 0.190 201 D C 1.829 178.360 176.300 0.385 0.000 1.000 201 D CA 1.264 55.499 54.000 0.391 0.000 0.839 201 D CB -0.402 40.566 40.800 0.281 0.000 0.955 201 D HN 0.241 nan 8.370 nan 0.000 0.446 202 N N -0.417 118.441 118.700 0.263 0.000 2.188 202 N HA -0.083 4.656 4.740 -0.000 0.000 0.184 202 N C 1.903 177.563 175.510 0.250 0.000 1.018 202 N CA 0.362 53.559 53.050 0.245 0.000 0.858 202 N CB -0.389 38.189 38.487 0.152 0.000 0.989 202 N HN 0.122 nan 8.380 nan 0.000 0.426 203 V N 0.515 120.557 119.914 0.214 0.000 2.358 203 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 203 V C 2.372 178.564 176.094 0.164 0.000 1.047 203 V CA 0.972 63.399 62.300 0.212 0.000 1.035 203 V CB -0.460 31.535 31.823 0.286 0.000 0.658 203 V HN 0.058 nan 8.190 nan 0.000 0.452 204 V N 0.394 120.348 119.914 0.066 0.000 2.343 204 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 204 V C 2.717 178.820 176.094 0.016 0.000 1.051 204 V CA 2.076 64.274 62.300 -0.170 0.000 1.036 204 V CB -1.023 30.498 31.823 -0.504 0.000 0.654 204 V HN 0.565 nan 8.190 nan 0.000 0.451 205 A N -0.496 122.516 122.820 0.320 0.000 1.933 205 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 205 A C 2.102 179.862 177.584 0.294 0.000 1.175 205 A CA 2.041 54.352 52.037 0.457 0.000 0.628 205 A CB -0.711 18.564 19.000 0.459 0.000 0.814 205 A HN 0.570 nan 8.150 nan 0.000 0.444 206 F N 0.767 120.758 119.950 0.070 0.000 2.102 206 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 206 F C 1.853 177.581 175.800 -0.119 0.000 1.105 206 F CA 1.759 59.731 58.000 -0.046 0.000 1.239 206 F CB -0.337 38.630 39.000 -0.055 0.000 0.991 206 F HN 0.142 nan 8.300 nan 0.000 0.474 207 L N -1.052 120.015 121.223 -0.259 0.000 2.046 207 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 207 L C 2.453 179.149 176.870 -0.290 0.000 1.077 207 L CA 1.595 56.121 54.840 -0.523 0.000 0.747 207 L CB -1.123 40.613 42.059 -0.539 0.000 0.896 207 L HN 0.200 nan 8.230 nan 0.000 0.432 208 Y N -0.035 120.204 120.300 -0.102 0.000 2.128 208 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 208 Y C 2.729 178.595 175.900 -0.056 0.000 1.154 208 Y CA 1.031 59.113 58.100 -0.030 0.000 1.149 208 Y CB -0.366 38.122 38.460 0.046 0.000 0.976 208 Y HN 0.173 nan 8.280 nan 0.000 0.505 209 A N 0.198 123.054 122.820 0.059 0.000 1.908 209 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 209 A C 2.392 179.902 177.584 -0.124 0.000 1.181 209 A CA 1.957 53.955 52.037 -0.065 0.000 0.627 209 A CB -1.290 17.619 19.000 -0.151 0.000 0.818 209 A HN 0.464 nan 8.150 nan 0.000 0.445 210 A N -0.390 122.289 122.820 -0.234 0.000 1.902 210 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 210 A C 2.194 179.771 177.584 -0.013 0.000 1.181 210 A CA 1.527 53.459 52.037 -0.174 0.000 0.623 210 A CB -0.585 18.236 19.000 -0.299 0.000 0.818 210 A HN 0.488 nan 8.150 nan 0.000 0.443 211 L N -0.678 120.567 121.223 0.037 0.000 1.994 211 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 211 L C 2.460 179.342 176.870 0.020 0.000 1.071 211 L CA 1.480 56.334 54.840 0.023 0.000 0.745 211 L CB -0.546 41.551 42.059 0.064 0.000 0.892 211 L HN 0.349 nan 8.230 nan 0.000 0.431 212 I N 0.134 120.730 120.570 0.043 0.000 2.399 212 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 212 I C 1.810 177.921 176.117 -0.010 0.000 1.146 212 I CA 1.234 62.550 61.300 0.027 0.000 1.412 212 I CB -0.343 37.660 38.000 0.006 0.000 1.076 212 I HN 0.336 nan 8.210 nan 0.000 0.432 213 N N 0.229 118.916 118.700 -0.023 0.000 2.398 213 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 213 N C 1.070 176.576 175.510 -0.007 0.000 1.122 213 N CA 0.953 53.989 53.050 -0.023 0.000 0.866 213 N CB 0.575 39.043 38.487 -0.031 0.000 0.970 213 N HN 0.344 nan 8.380 nan 0.000 0.462 214 G N -0.366 108.428 108.800 -0.009 0.000 2.179 214 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 214 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 214 G C -0.493 174.400 174.900 -0.013 0.000 0.990 214 G CA -0.250 44.844 45.100 -0.010 0.000 0.646 214 G HN 0.433 nan 8.290 nan 0.000 0.517 215 E N 0.407 120.602 120.200 -0.008 0.000 2.146 215 E HA 0.542 4.892 4.350 -0.000 0.000 0.282 215 E C 0.997 177.451 176.600 -0.243 0.000 0.989 215 E CA -0.557 55.841 56.400 -0.004 0.000 0.799 215 E CB 0.665 30.441 29.700 0.128 0.000 1.088 215 E HN 0.581 nan 8.360 nan 0.000 0.397 216 R N 3.426 123.692 120.500 -0.391 0.000 2.538 216 R HA 0.078 4.418 4.340 -0.000 0.000 0.372 216 R C 1.117 176.923 176.300 -0.823 0.000 0.950 216 R CA -0.404 55.233 56.100 -0.773 0.000 1.168 216 R CB -0.144 29.913 30.300 -0.405 0.000 1.542 216 R HN 0.691 nan 8.270 nan 0.000 0.536 217 W N 1.715 122.696 121.300 -0.531 0.000 2.387 217 W HA -0.149 4.511 4.660 -0.000 0.000 0.272 217 W C 0.398 176.719 176.519 -0.330 0.000 1.224 217 W CA 0.462 57.610 57.345 -0.328 0.000 1.210 217 W CB -0.680 28.692 29.460 -0.147 0.000 1.125 217 W HN 0.114 nan 8.180 nan 0.000 0.572 218 F N 0.660 120.124 119.950 -0.808 0.000 2.797 218 F HA 0.427 4.954 4.527 -0.000 0.000 0.302 218 F C 0.762 176.328 175.800 -0.389 0.000 1.130 218 F CA -0.997 56.545 58.000 -0.764 0.000 1.387 218 F CB -1.580 36.680 39.000 -1.233 0.000 1.107 218 F HN -0.353 nan 8.300 nan 0.000 0.577 219 V N 1.821 121.345 119.914 -0.650 0.000 2.485 219 V HA -0.043 4.077 4.120 -0.000 0.000 0.287 219 V C 1.384 177.366 176.094 -0.187 0.000 1.022 219 V CA 1.121 63.198 62.300 -0.372 0.000 1.067 219 V CB 0.976 32.550 31.823 -0.415 0.000 0.967 219 V HN 0.575 nan 8.190 nan 0.000 0.479 220 T N 3.870 118.348 114.554 -0.128 0.000 3.037 220 T HA 0.022 4.372 4.350 -0.000 0.000 0.251 220 T C 1.223 175.877 174.700 -0.076 0.000 1.079 220 T CA 0.641 62.689 62.100 -0.086 0.000 1.067 220 T CB -0.344 68.477 68.868 -0.078 0.000 0.948 220 T HN 0.856 nan 8.240 nan 0.000 0.496 221 N N 1.287 119.936 118.700 -0.084 0.000 2.708 221 N HA -0.115 4.625 4.740 -0.000 0.000 0.251 221 N C -0.713 174.764 175.510 -0.056 0.000 1.123 221 N CA 1.313 54.323 53.050 -0.067 0.000 0.739 221 N CB -1.829 36.624 38.487 -0.058 0.000 1.113 221 N HN 0.422 nan 8.380 nan 0.000 0.561 222 T N 0.274 114.791 114.554 -0.062 0.000 2.841 222 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 222 T C 0.004 174.665 174.700 -0.066 0.000 0.991 222 T CA -0.577 61.490 62.100 -0.056 0.000 0.966 222 T CB 1.787 70.623 68.868 -0.053 0.000 0.962 222 T HN 0.197 nan 8.240 nan 0.000 0.438 223 S N 3.477 119.144 115.700 -0.056 0.000 2.475 223 S HA 0.729 5.199 4.470 -0.000 0.000 0.298 223 S C -0.343 174.225 174.600 -0.054 0.000 1.119 223 S CA -0.981 57.181 58.200 -0.063 0.000 1.085 223 S CB 1.435 64.604 63.200 -0.052 0.000 1.028 223 S HN 0.751 nan 8.310 nan 0.000 0.489 224 M N 3.883 123.444 119.600 -0.065 0.000 2.205 224 M HA 0.355 4.835 4.480 -0.000 0.000 0.344 224 M C 0.227 176.519 176.300 -0.013 0.000 1.085 224 M CA -0.461 54.816 55.300 -0.038 0.000 1.001 224 M CB 1.467 34.038 32.600 -0.048 0.000 1.626 224 M HN 1.017 nan 8.290 nan 0.000 0.442 225 S N 4.375 120.083 115.700 0.013 0.000 2.566 225 S HA 0.013 4.483 4.470 -0.000 0.000 0.280 225 S C 1.016 175.658 174.600 0.070 0.000 1.343 225 S CA -0.574 57.644 58.200 0.031 0.000 1.036 225 S CB 0.659 63.881 63.200 0.037 0.000 0.866 225 S HN 0.971 nan 8.310 nan 0.000 0.526 226 L N 0.259 121.523 121.223 0.070 0.000 2.191 226 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 226 L C 2.115 179.085 176.870 0.166 0.000 1.103 226 L CA 1.737 56.647 54.840 0.117 0.000 0.769 226 L CB -0.445 41.667 42.059 0.089 0.000 0.908 226 L HN 0.755 nan 8.230 nan 0.000 0.438 227 E N 0.003 120.272 120.200 0.115 0.000 2.072 227 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 227 E C 2.273 178.938 176.600 0.108 0.000 0.982 227 E CA 1.430 57.892 56.400 0.103 0.000 0.803 227 E CB -0.168 29.574 29.700 0.070 0.000 0.755 227 E HN 0.442 nan 8.360 nan 0.000 0.453 228 S N 0.109 115.872 115.700 0.105 0.000 2.368 228 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 228 S C 1.814 176.498 174.600 0.139 0.000 1.029 228 S CA 1.071 59.330 58.200 0.098 0.000 0.988 228 S CB -0.481 62.760 63.200 0.069 0.000 0.838 228 S HN 0.355 nan 8.310 nan 0.000 0.462 229 Y N 3.469 123.804 120.300 0.058 0.000 2.114 229 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 229 Y C 2.059 178.084 175.900 0.208 0.000 1.143 229 Y CA 1.663 59.818 58.100 0.092 0.000 1.135 229 Y CB -0.636 37.833 38.460 0.014 0.000 0.980 229 Y HN 0.144 nan 8.280 nan 0.000 0.499 230 N N -0.351 118.452 118.700 0.173 0.000 2.149 230 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 230 N C 1.975 177.488 175.510 0.005 0.000 1.019 230 N CA 2.124 55.226 53.050 0.085 0.000 0.857 230 N CB -0.917 37.661 38.487 0.152 0.000 0.997 230 N HN 0.667 nan 8.380 nan 0.000 0.426 231 T N -2.960 111.617 114.554 0.037 0.000 2.904 231 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 231 T C 1.774 176.465 174.700 -0.016 0.000 1.059 231 T CA 0.622 62.731 62.100 0.015 0.000 1.137 231 T CB -0.553 68.337 68.868 0.038 0.000 0.879 231 T HN 0.410 nan 8.240 nan 0.000 0.467 232 W N 2.170 123.359 121.300 -0.184 0.000 2.388 232 W HA 0.199 4.859 4.660 -0.000 0.000 0.294 232 W C 2.468 178.828 176.519 -0.264 0.000 1.212 232 W CA 1.166 58.379 57.345 -0.219 0.000 1.271 232 W CB -0.475 28.820 29.460 -0.275 0.000 1.126 232 W HN 0.348 nan 8.180 nan 0.000 0.535 233 A N 0.921 123.512 122.820 -0.382 0.000 1.873 233 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 233 A C 1.941 179.323 177.584 -0.336 0.000 1.186 233 A CA 1.921 53.659 52.037 -0.499 0.000 0.616 233 A CB -0.782 18.062 19.000 -0.260 0.000 0.823 233 A HN 0.371 nan 8.150 nan 0.000 0.442 234 K N -0.922 119.357 120.400 -0.201 0.000 2.286 234 K HA -0.108 4.211 4.320 -0.000 0.000 0.203 234 K C 1.293 177.788 176.600 -0.174 0.000 1.045 234 K CA 1.599 57.808 56.287 -0.130 0.000 0.935 234 K CB -0.256 32.197 32.500 -0.077 0.000 0.737 234 K HN 0.397 nan 8.250 nan 0.000 0.460 235 T N 0.372 114.757 114.554 -0.281 0.000 3.040 235 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 235 T C 0.591 175.072 174.700 -0.365 0.000 1.058 235 T CA 0.143 62.077 62.100 -0.277 0.000 0.988 235 T CB 0.156 68.878 68.868 -0.243 0.000 0.993 235 T HN 0.173 nan 8.240 nan 0.000 0.519 236 N N 1.007 119.389 118.700 -0.530 0.000 2.365 236 N HA 0.133 4.872 4.740 -0.000 0.000 0.257 236 N C -0.549 174.870 175.510 -0.153 0.000 1.287 236 N CA 0.023 52.782 53.050 -0.485 0.000 0.882 236 N CB 1.039 38.850 38.487 -1.126 0.000 1.250 236 N HN -0.021 nan 8.380 nan 0.000 0.507 237 S N 0.679 116.313 115.700 -0.111 0.000 3.608 237 S HA -0.187 4.283 4.470 -0.000 0.000 0.382 237 S C -0.675 173.925 174.600 -0.000 0.000 0.945 237 S CA 0.685 58.858 58.200 -0.046 0.000 1.256 237 S CB -1.390 61.766 63.200 -0.074 0.000 0.913 237 S HN 0.379 nan 8.310 nan 0.000 0.518 238 F N 0.112 119.984 119.950 -0.130 0.000 2.613 238 F HA 0.538 5.065 4.527 -0.000 0.000 0.310 238 F C 0.718 176.521 175.800 0.006 0.000 1.085 238 F CA -0.358 57.636 58.000 -0.009 0.000 0.945 238 F CB 1.494 40.543 39.000 0.081 0.000 1.298 238 F HN 0.151 nan 8.300 nan 0.000 0.455 239 T N -1.514 113.198 114.554 0.264 0.000 2.882 239 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 239 T C -0.223 174.636 174.700 0.264 0.000 1.014 239 T CA -0.866 61.351 62.100 0.195 0.000 1.049 239 T CB 0.968 69.931 68.868 0.158 0.000 1.001 239 T HN 0.516 nan 8.240 nan 0.000 0.525 240 E N 0.897 121.213 120.200 0.195 0.000 2.338 240 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 240 E C -0.425 176.327 176.600 0.253 0.000 1.029 240 E CA -0.755 55.778 56.400 0.222 0.000 0.872 240 E CB 0.732 30.519 29.700 0.145 0.000 1.015 240 E HN 0.384 nan 8.360 nan 0.000 0.417 241 L N 3.561 124.974 121.223 0.316 0.000 2.360 241 L HA 0.031 4.371 4.340 -0.000 0.000 0.276 241 L C 0.888 177.875 176.870 0.195 0.000 1.121 241 L CA 0.767 55.762 54.840 0.257 0.000 0.845 241 L CB 0.752 42.936 42.059 0.208 0.000 1.143 241 L HN 0.570 nan 8.230 nan 0.000 0.452 242 S N 3.236 119.040 115.700 0.174 0.000 2.426 242 S HA -0.095 4.375 4.470 -0.000 0.000 0.220 242 S C 0.692 175.364 174.600 0.120 0.000 1.040 242 S CA 1.500 59.777 58.200 0.127 0.000 1.094 242 S CB -0.201 63.060 63.200 0.101 0.000 1.072 242 S HN 0.904 nan 8.310 nan 0.000 0.415 243 S N -0.648 115.132 115.700 0.134 0.000 2.656 243 S HA 0.483 4.952 4.470 -0.000 0.000 0.273 243 S C 0.127 174.840 174.600 0.190 0.000 1.168 243 S CA -0.146 58.128 58.200 0.123 0.000 0.817 243 S CB 1.415 64.664 63.200 0.081 0.000 1.146 243 S HN 0.398 nan 8.310 nan 0.000 0.475 244 T N -2.776 111.886 114.554 0.180 0.000 3.086 244 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 244 T C 0.709 175.564 174.700 0.257 0.000 1.074 244 T CA 0.635 62.906 62.100 0.285 0.000 0.988 244 T CB -0.376 68.593 68.868 0.168 0.000 0.988 244 T HN 0.495 nan 8.240 nan 0.000 0.530 245 D N 2.067 122.541 120.400 0.122 0.000 2.218 245 D HA 0.071 4.711 4.640 -0.000 0.000 0.204 245 D C 2.200 178.474 176.300 -0.044 0.000 0.976 245 D CA 1.072 55.097 54.000 0.041 0.000 0.853 245 D CB -0.374 40.435 40.800 0.015 0.000 0.939 245 D HN 0.547 nan 8.370 nan 0.000 0.481 246 A N -0.766 121.951 122.820 -0.172 0.000 2.067 246 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 246 A C 1.489 178.747 177.584 -0.543 0.000 1.158 246 A CA 0.688 52.458 52.037 -0.445 0.000 0.661 246 A CB -0.711 17.860 19.000 -0.714 0.000 0.801 246 A HN 0.287 nan 8.150 nan 0.000 0.452 247 F N -0.312 119.629 119.950 -0.015 0.000 2.693 247 F HA 0.124 4.651 4.527 -0.000 0.000 0.303 247 F C 2.134 177.839 175.800 -0.158 0.000 1.097 247 F CA 0.318 58.263 58.000 -0.092 0.000 1.330 247 F CB -0.154 38.845 39.000 -0.001 0.000 1.067 247 F HN 0.033 nan 8.300 nan 0.000 0.565 248 S N 0.888 116.605 115.700 0.027 0.000 2.378 248 S HA -0.307 4.163 4.470 -0.000 0.000 0.229 248 S C 2.183 176.743 174.600 -0.067 0.000 1.052 248 S CA 1.843 60.035 58.200 -0.012 0.000 1.084 248 S CB -0.346 62.840 63.200 -0.023 0.000 0.950 248 S HN 0.523 nan 8.310 nan 0.000 0.440 249 M N 0.520 120.060 119.600 -0.100 0.000 2.319 249 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 249 M C 1.704 177.894 176.300 -0.184 0.000 1.068 249 M CA 1.212 56.426 55.300 -0.143 0.000 1.118 249 M CB -0.293 32.214 32.600 -0.156 0.000 1.395 249 M HN 0.293 nan 8.290 nan 0.000 0.435 250 L N 0.059 121.147 121.223 -0.226 0.000 2.109 250 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 250 L C 2.722 179.313 176.870 -0.465 0.000 1.086 250 L CA 1.024 55.626 54.840 -0.398 0.000 0.760 250 L CB -0.766 40.851 42.059 -0.738 0.000 0.910 250 L HN 0.336 nan 8.230 nan 0.000 0.437 251 A N -0.032 122.581 122.820 -0.345 0.000 1.898 251 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 251 A C 2.518 180.089 177.584 -0.022 0.000 1.181 251 A CA 1.503 53.503 52.037 -0.061 0.000 0.620 251 A CB -0.656 18.372 19.000 0.046 0.000 0.819 251 A HN 0.368 nan 8.150 nan 0.000 0.442 252 A N -0.317 122.468 122.820 -0.060 0.000 1.902 252 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 252 A C 2.111 179.665 177.584 -0.049 0.000 1.181 252 A CA 1.783 53.791 52.037 -0.049 0.000 0.623 252 A CB -0.367 18.591 19.000 -0.070 0.000 0.818 252 A HN 0.343 nan 8.150 nan 0.000 0.443 253 K N -0.599 119.756 120.400 -0.075 0.000 2.148 253 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 253 K C 1.968 178.584 176.600 0.027 0.000 1.050 253 K CA 1.810 58.070 56.287 -0.044 0.000 0.942 253 K CB -0.376 32.083 32.500 -0.068 0.000 0.724 253 K HN 0.756 nan 8.250 nan 0.000 0.446 254 T N -4.346 110.242 114.554 0.055 0.000 2.990 254 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 254 T C 1.347 176.086 174.700 0.066 0.000 1.041 254 T CA 0.682 62.837 62.100 0.093 0.000 1.010 254 T CB 0.591 69.578 68.868 0.198 0.000 1.003 254 T HN 0.249 nan 8.240 nan 0.000 0.499 255 G N 1.446 110.279 108.800 0.055 0.000 2.159 255 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 255 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 255 G C -0.162 174.764 174.900 0.045 0.000 0.977 255 G CA -0.048 45.072 45.100 0.034 0.000 0.652 255 G HN 0.624 nan 8.290 nan 0.000 0.531 256 Q N 1.007 120.869 119.800 0.103 0.000 2.325 256 Q HA 0.567 4.907 4.340 -0.000 0.000 0.262 256 Q C 0.565 176.644 176.000 0.132 0.000 0.968 256 Q CA 0.205 56.054 55.803 0.077 0.000 0.877 256 Q CB 1.696 30.451 28.738 0.028 0.000 1.253 256 Q HN 0.734 nan 8.270 nan 0.000 0.448 257 S N 0.248 115.978 115.700 0.050 0.000 2.593 257 S HA 0.199 4.669 4.470 -0.000 0.000 0.269 257 S C 1.321 175.930 174.600 0.015 0.000 1.334 257 S CA -0.662 57.572 58.200 0.056 0.000 1.015 257 S CB 0.818 64.025 63.200 0.011 0.000 0.912 257 S HN 0.362 nan 8.310 nan 0.000 0.541 258 V N 1.973 121.901 119.914 0.025 0.000 2.332 258 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 258 V C 2.600 178.576 176.094 -0.196 0.000 1.055 258 V CA 2.367 64.593 62.300 -0.123 0.000 1.038 258 V CB -1.361 30.393 31.823 -0.114 0.000 0.651 258 V HN 0.906 nan 8.190 nan 0.000 0.450 259 E N 0.105 120.233 120.200 -0.120 0.000 2.171 259 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 259 E C 2.207 178.721 176.600 -0.144 0.000 0.997 259 E CA 1.252 57.578 56.400 -0.124 0.000 0.810 259 E CB -0.238 29.424 29.700 -0.063 0.000 0.738 259 E HN 0.580 nan 8.360 nan 0.000 0.467 260 K N -0.036 120.285 120.400 -0.133 0.000 2.103 260 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 260 K C 2.037 178.524 176.600 -0.188 0.000 1.052 260 K CA 0.728 56.934 56.287 -0.136 0.000 0.945 260 K CB -0.039 32.395 32.500 -0.110 0.000 0.722 260 K HN 0.143 nan 8.250 nan 0.000 0.443 261 L N 1.005 122.072 121.223 -0.260 0.000 2.141 261 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 261 L C 2.269 178.935 176.870 -0.340 0.000 1.094 261 L CA 0.887 55.528 54.840 -0.332 0.000 0.763 261 L CB -0.459 41.288 42.059 -0.521 0.000 0.908 261 L HN 0.202 nan 8.230 nan 0.000 0.437 262 L N -0.188 120.811 121.223 -0.374 0.000 2.046 262 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 262 L C 2.187 178.887 176.870 -0.284 0.000 1.077 262 L CA 1.706 56.269 54.840 -0.461 0.000 0.747 262 L CB -0.580 41.184 42.059 -0.492 0.000 0.896 262 L HN 0.309 nan 8.230 nan 0.000 0.432 263 D N -0.538 119.730 120.400 -0.220 0.000 2.144 263 D HA -0.164 4.475 4.640 -0.000 0.000 0.199 263 D C 2.234 178.415 176.300 -0.199 0.000 0.984 263 D CA 1.206 55.091 54.000 -0.191 0.000 0.834 263 D CB 0.231 40.948 40.800 -0.139 0.000 0.955 263 D HN 0.060 nan 8.370 nan 0.000 0.465 264 S N -0.691 114.898 115.700 -0.186 0.000 2.368 264 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 264 S C 1.984 176.468 174.600 -0.193 0.000 1.030 264 S CA 0.647 58.753 58.200 -0.156 0.000 0.999 264 S CB -0.220 62.913 63.200 -0.112 0.000 0.844 264 S HN 0.326 nan 8.310 nan 0.000 0.459 265 I N 0.963 121.391 120.570 -0.237 0.000 2.142 265 I HA -0.155 4.015 4.170 -0.000 0.000 0.240 265 I C 2.151 178.068 176.117 -0.332 0.000 1.078 265 I CA 0.906 62.076 61.300 -0.217 0.000 1.343 265 I CB -0.484 37.400 38.000 -0.193 0.000 1.046 265 I HN 0.133 nan 8.210 nan 0.000 0.405 266 V N 0.820 120.387 119.914 -0.579 0.000 2.324 266 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 266 V C 2.532 178.416 176.094 -0.350 0.000 1.060 266 V CA 1.955 63.726 62.300 -0.882 0.000 1.042 266 V CB -0.854 30.337 31.823 -1.054 0.000 0.650 266 V HN 0.384 nan 8.190 nan 0.000 0.450 267 R N -0.458 119.915 120.500 -0.213 0.000 2.073 267 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 267 R C 2.250 178.572 176.300 0.036 0.000 1.120 267 R CA 1.156 57.216 56.100 -0.066 0.000 0.967 267 R CB -0.357 29.914 30.300 -0.050 0.000 0.862 267 R HN 0.407 nan 8.270 nan 0.000 0.436 268 L N 0.734 121.978 121.223 0.035 0.000 2.275 268 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 268 L C 1.923 178.984 176.870 0.319 0.000 1.119 268 L CA 0.782 55.733 54.840 0.185 0.000 0.790 268 L CB -0.397 41.718 42.059 0.092 0.000 0.919 268 L HN 0.202 nan 8.230 nan 0.000 0.443 269 N N 0.434 119.263 118.700 0.216 0.000 2.453 269 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 269 N C 1.650 177.316 175.510 0.261 0.000 1.041 269 N CA 0.954 54.182 53.050 0.297 0.000 0.900 269 N CB 0.114 38.828 38.487 0.379 0.000 0.961 269 N HN 0.227 nan 8.380 nan 0.000 0.443 270 K N -1.105 119.423 120.400 0.214 0.000 2.217 270 K HA 0.156 4.475 4.320 -0.000 0.000 0.202 270 K C 0.289 177.005 176.600 0.194 0.000 1.051 270 K CA 0.766 57.163 56.287 0.183 0.000 0.952 270 K CB 0.103 32.688 32.500 0.142 0.000 0.736 270 K HN 0.235 nan 8.250 nan 0.000 0.453 271 G N -0.077 108.884 108.800 0.269 0.000 2.326 271 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.299 271 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.299 271 G C -0.292 174.885 174.900 0.462 0.000 1.643 271 G CA -0.965 44.312 45.100 0.295 0.000 0.916 271 G HN 0.098 nan 8.290 nan 0.000 0.700 272 F N 1.874 121.940 119.950 0.194 0.000 2.641 272 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 272 F C 2.380 178.265 175.800 0.141 0.000 1.146 272 F CA 0.909 59.073 58.000 0.273 0.000 1.464 272 F CB 0.093 39.274 39.000 0.301 0.000 1.101 272 F HN 1.251 nan 8.300 nan 0.000 0.585 273 G N 1.017 109.983 108.800 0.277 0.000 2.591 273 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.298 273 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.298 273 G C 0.999 175.959 174.900 0.099 0.000 1.195 273 G CA -0.012 45.167 45.100 0.132 0.000 0.989 273 G HN 0.459 nan 8.290 nan 0.000 0.551 274 G N 0.221 109.031 108.800 0.017 0.000 3.284 274 G HA2 0.496 4.456 3.960 -0.000 0.000 0.236 274 G HA3 0.496 4.456 3.960 -0.000 0.000 0.236 274 G C 0.723 175.602 174.900 -0.034 0.000 1.158 274 G CA 0.675 45.775 45.100 0.000 0.000 0.774 274 G HN 0.656 nan 8.290 nan 0.000 0.545 275 R N -0.184 120.281 120.500 -0.058 0.000 2.758 275 R HA 0.671 5.011 4.340 -0.000 0.000 0.265 275 R C -0.102 176.333 176.300 0.226 0.000 1.016 275 R CA -0.368 55.627 56.100 -0.175 0.000 1.040 275 R CB 1.398 31.161 30.300 -0.895 0.000 1.152 275 R HN 0.188 nan 8.270 nan 0.000 0.503 276 T N -1.870 112.858 114.554 0.290 0.000 2.901 276 T HA 0.690 5.039 4.350 -0.000 0.000 0.293 276 T C -0.324 174.766 174.700 0.650 0.000 1.084 276 T CA -0.809 61.621 62.100 0.551 0.000 1.008 276 T CB 1.195 70.267 68.868 0.340 0.000 1.170 276 T HN 0.357 nan 8.240 nan 0.000 0.509 277 I N 1.838 122.800 120.570 0.653 0.000 2.512 277 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 277 I C -0.178 176.209 176.117 0.451 0.000 1.069 277 I CA -1.068 60.484 61.300 0.419 0.000 1.056 277 I CB 1.717 39.783 38.000 0.109 0.000 1.229 277 I HN 0.772 nan 8.210 nan 0.000 0.429 278 L N 5.626 127.002 121.223 0.256 0.000 3.678 278 L HA -0.326 4.014 4.340 -0.000 0.000 0.425 278 L C 0.958 178.014 176.870 0.310 0.000 1.240 278 L CA 0.545 55.537 54.840 0.254 0.000 0.876 278 L CB -1.660 40.548 42.059 0.247 0.000 1.766 278 L HN 0.972 nan 8.230 nan 0.000 0.917 279 S N -3.708 112.131 115.700 0.232 0.000 3.146 279 S HA -0.257 4.213 4.470 -0.000 0.000 0.285 279 S C 0.282 174.933 174.600 0.085 0.000 1.293 279 S CA 1.683 59.955 58.200 0.119 0.000 1.137 279 S CB -1.201 61.994 63.200 -0.007 0.000 1.357 279 S HN 0.562 nan 8.310 nan 0.000 0.678 280 Y N 0.344 120.826 120.300 0.304 0.000 2.307 280 Y HA 0.543 5.093 4.550 -0.000 0.000 0.324 280 Y C 1.652 177.720 175.900 0.279 0.000 1.238 280 Y CA 0.254 58.511 58.100 0.262 0.000 1.280 280 Y CB 0.641 39.278 38.460 0.295 0.000 1.248 280 Y HN 0.078 nan 8.280 nan 0.000 0.508 281 G N -0.054 108.882 108.800 0.227 0.000 3.042 281 G HA2 0.264 4.224 3.960 -0.000 0.000 0.212 281 G HA3 0.264 4.224 3.960 -0.000 0.000 0.212 281 G C -0.174 174.374 174.900 -0.587 0.000 1.166 281 G CA 0.546 45.671 45.100 0.042 0.000 0.767 281 G HN 0.560 nan 8.290 nan 0.000 0.546 282 S N -1.123 114.165 115.700 -0.687 0.000 2.643 282 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 282 S C -0.628 173.660 174.600 -0.520 0.000 1.166 282 S CA -0.926 56.563 58.200 -1.185 0.000 0.815 282 S CB 0.902 63.786 63.200 -0.527 0.000 1.139 282 S HN 0.030 nan 8.310 nan 0.000 0.472 283 L N 0.865 121.957 121.223 -0.218 0.000 2.514 283 L HA 0.283 4.622 4.340 -0.000 0.000 0.280 283 L C 0.323 176.921 176.870 -0.454 0.000 1.223 283 L CA -0.399 54.410 54.840 -0.052 0.000 0.864 283 L CB 0.209 42.377 42.059 0.182 0.000 1.118 283 L HN 0.847 nan 8.230 nan 0.000 0.494 284 C N 3.549 122.224 119.300 -1.042 0.000 2.345 284 C HA 0.379 4.838 4.460 -0.000 0.000 0.323 284 C C 0.560 175.199 174.990 -0.586 0.000 1.276 284 C CA -0.655 57.767 59.018 -0.994 0.000 1.543 284 C CB 0.653 27.399 27.740 -1.656 0.000 2.211 284 C HN 0.931 nan 8.230 nan 0.000 0.493 285 D N 2.907 123.124 120.400 -0.303 0.000 2.559 285 D HA 0.060 4.700 4.640 -0.000 0.000 0.234 285 D C 0.741 176.984 176.300 -0.096 0.000 1.226 285 D CA 0.032 53.952 54.000 -0.132 0.000 0.830 285 D CB -0.067 40.660 40.800 -0.122 0.000 1.028 285 D HN 0.808 nan 8.370 nan 0.000 0.492 286 E N -0.345 119.768 120.200 -0.145 0.000 2.478 286 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 286 E C -0.356 176.010 176.600 -0.389 0.000 1.045 286 E CA 0.214 56.443 56.400 -0.285 0.000 0.868 286 E CB 0.302 29.740 29.700 -0.438 0.000 0.885 286 E HN 0.267 nan 8.360 nan 0.000 0.505 287 F N 1.346 121.295 119.950 -0.002 0.000 2.444 287 F HA 0.161 4.688 4.527 -0.000 0.000 0.342 287 F C 0.906 176.757 175.800 0.084 0.000 1.121 287 F CA -1.031 57.002 58.000 0.055 0.000 0.997 287 F CB 1.424 40.489 39.000 0.108 0.000 1.130 287 F HN -0.255 nan 8.300 nan 0.000 0.454 288 T N 0.282 114.959 114.554 0.205 0.000 2.849 288 T HA 0.290 4.640 4.350 -0.000 0.000 0.284 288 T C -2.034 172.776 174.700 0.184 0.000 1.004 288 T CA -1.880 60.319 62.100 0.164 0.000 1.021 288 T CB 1.572 70.493 68.868 0.088 0.000 1.013 288 T HN 0.248 nan 8.240 nan 0.000 0.527 289 P HA -0.080 nan 4.420 nan 0.000 0.216 289 P C 1.614 178.952 177.300 0.064 0.000 1.153 289 P CA 1.276 64.435 63.100 0.099 0.000 0.858 289 P CB -0.194 31.411 31.700 -0.157 0.000 0.789 290 T N -1.009 113.568 114.554 0.037 0.000 2.821 290 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 290 T C 1.647 176.393 174.700 0.076 0.000 1.046 290 T CA 1.151 63.275 62.100 0.039 0.000 1.139 290 T CB -0.566 68.313 68.868 0.019 0.000 0.871 290 T HN 0.281 nan 8.240 nan 0.000 0.454 291 E N 0.287 120.552 120.200 0.108 0.000 2.058 291 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 291 E C 2.317 179.006 176.600 0.148 0.000 0.997 291 E CA 1.056 57.542 56.400 0.143 0.000 0.801 291 E CB -0.130 29.697 29.700 0.211 0.000 0.746 291 E HN 0.221 nan 8.360 nan 0.000 0.450 292 V N 1.265 121.276 119.914 0.161 0.000 2.295 292 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 292 V C 2.257 178.389 176.094 0.064 0.000 1.049 292 V CA 1.670 64.032 62.300 0.104 0.000 1.024 292 V CB -0.427 31.478 31.823 0.137 0.000 0.648 292 V HN 0.290 nan 8.190 nan 0.000 0.447 293 I N -0.381 120.252 120.570 0.104 0.000 2.163 293 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 293 I C 2.790 178.980 176.117 0.122 0.000 1.085 293 I CA 1.767 63.159 61.300 0.153 0.000 1.347 293 I CB -0.470 37.606 38.000 0.127 0.000 1.044 293 I HN 0.249 nan 8.210 nan 0.000 0.408 294 R N 0.192 120.742 120.500 0.082 0.000 2.066 294 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 294 R C 2.320 178.638 176.300 0.030 0.000 1.131 294 R CA 1.254 57.393 56.100 0.065 0.000 0.955 294 R CB -0.456 29.881 30.300 0.061 0.000 0.851 294 R HN 0.484 nan 8.270 nan 0.000 0.432 295 Q N -0.208 119.604 119.800 0.020 0.000 2.084 295 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 295 Q C 2.084 178.023 176.000 -0.102 0.000 0.978 295 Q CA 1.241 57.037 55.803 -0.012 0.000 0.844 295 Q CB 0.154 28.901 28.738 0.015 0.000 0.898 295 Q HN 0.261 nan 8.270 nan 0.000 0.426 296 M N -1.571 117.905 119.600 -0.208 0.000 2.287 296 M HA -0.066 4.414 4.480 -0.000 0.000 0.266 296 M C 0.912 176.801 176.300 -0.685 0.000 1.079 296 M CA 1.503 56.508 55.300 -0.492 0.000 1.146 296 M CB -0.252 31.911 32.600 -0.728 0.000 1.374 296 M HN 0.244 nan 8.290 nan 0.000 0.435 297 Y N -0.566 119.739 120.300 0.009 0.000 2.430 297 Y HA 0.405 4.955 4.550 -0.000 0.000 0.254 297 Y C 1.422 177.326 175.900 0.007 0.000 1.088 297 Y CA -0.013 58.090 58.100 0.004 0.000 1.267 297 Y CB 0.081 38.539 38.460 -0.004 0.000 1.204 297 Y HN 0.376 nan 8.280 nan 0.000 0.515 298 G N 1.419 110.279 108.800 0.100 0.000 2.371 298 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.299 298 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.299 298 G C 0.262 175.208 174.900 0.076 0.000 1.014 298 G CA 0.831 45.975 45.100 0.073 0.000 1.097 298 G HN 0.293 nan 8.290 nan 0.000 0.512 299 V N -0.238 119.726 119.914 0.083 0.000 3.477 299 V HA 0.137 4.257 4.120 -0.000 0.000 0.297 299 V C 1.225 177.344 176.094 0.042 0.000 1.433 299 V CA 0.103 62.436 62.300 0.055 0.000 1.052 299 V CB -0.786 31.065 31.823 0.046 0.000 0.895 299 V HN 0.808 nan 8.190 nan 0.000 0.438 300 N N 0.000 118.730 118.700 0.049 0.000 1.763 300 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 300 N CA 0.000 53.075 53.050 0.041 0.000 0.885 300 N CB 0.000 38.509 38.487 0.037 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667